6-(difluoromethyl)-1-propan-2-ylindole;6-fluoro-1-propan-2-ylindole;1-methyl-7-propan-2-yl-5,7a-dihydro-4aH-cyclopenta[b]pyridin-2-one;3-methyl-7-propan-2-yl-5H-cyclopenta[c]pyridine;2-methyl-5-propan-2-yl-7H-cyclopenta[c]pyridin-3-one;7-propan-2-yl-5H-cyclopenta[d]pyrimidin-2-amine;7-propan-2-yl-1H-indole;1-propan-2-yl-4,5,6,7-tetrahydro-2H-indazol-3-one;3,4,5-trimethyl-1-propan-2-ylpyrazole

C99H130F3N13O3 — CID 162056718

IUPAC6-(difluoromethyl)-1-propan-2-ylindole;6-fluoro-1-propan-2-ylindole;1-methyl-7-propan-2-yl-5,7a-dihydro-4aH-cyclopenta[b]pyridin-2-one;3-methyl-7-propan-2-yl-5H-cyclopenta[c]pyridine;2-methyl-5-propan-2-yl-7H-cyclopenta[c]pyridin-3-one;7-propan-2-yl-5H-cyclopenta[d]pyrimidin-2-amine;7-propan-2-yl-1H-indole;1-propan-2-yl-4,5,6,7-tetrahydro-2H-indazol-3-one;3,4,5-trimethyl-1-propan-2-ylpyrazole
SMILESCC(C)C1=CCC2C=CC(=O)N(C)C12.CC(C)C1=CCc2cn(C)c(=O)cc21.CC(C)C1=CCc2cnc(N)nc21.CC(C)c1cccc2cc[nH]c12.CC(C)n1[nH]c(=O)c2c1CCCC2.CC(C)n1ccc2ccc(C(F)F)cc21.CC(C)n1ccc2ccc(F)cc21.Cc1cc2c(cn1)C(C(C)C)=CC2.Cc1nn(C(C)C)c(C)c1C
InChIInChI=1S/C12H13F2N.C12H17NO.C12H15NO.C12H15N.C11H12FN.C11H13N.C10H13N3.C10H16N2O.C9H16N2/c1-8(2)15-6-5-9-3-4-10(12(13)14)7-11(9)15;1-8(2)10-6-4-9-5-7-11(14)13(3)12(9)10;1-8(2)10-5-4-9-7-13(3)12(14)6-11(9)10;1-8(2)11-5-4-10-6-9(3)13-7-12(10)11;1-8(2)13-6-5-9-3-4-10(12)7-11(9)13;1-8(2)10-5-3-4-9-6-7-12-11(9)10;1-6(2)8-4-3-7-5-12-10(11)13-9(7)8;1-7(2)12-9-6-4-3-5-8(9)10(13)11-12;1-6(2)11-9(5)7(3)8(4)10-11/h3-8,12H,1-2H3;5-9,12H,4H2,1-3H3;5-8H,4H2,1-3H3;5-8H,4H2,1-3H3;3-8H,1-2H3;3-8,12H,1-2H3;4-6H,3H2,1-2H3,(H2,11,12,13);7H,3-6H2,1-2H3,(H,11,13);6H,1-5H3
InChIKeyYZHAPXCZPZZPKT-UHFFFAOYSA-N
MW1607.21 g/mol
LogP23.44
Rot. Bonds10

About 6-(difluoromethyl)-1-propan-2-ylindole;6-fluoro-1-propan-2-ylindole;1-methyl-7-propan-2-yl-5,7a-dihydro-4aH-cyclopenta[b]pyridin-2-one;3-methyl-7-propan-2-yl-5H-cyclopenta[c]pyridine;2-methyl-5-propan-2-yl-7H-cyclopenta[c]pyridin-3-one;7-propan-2-yl-5H-cyclopenta[d]pyrimidin-2-amine;7-propan-2-yl-1H-indole;1-propan-2-yl-4,5,6,7-tetrahydro-2H-indazol-3-one;3,4,5-trimethyl-1-propan-2-ylpyrazole

6-(difluoromethyl)-1-propan-2-ylindole;6-fluoro-1-propan-2-ylindole;1-methyl-7-propan-2-yl-5,7a-dihydro-4aH-cyclopenta[b]pyridin-2-one;3-methyl-7-propan-2-yl-5H-cyclopenta[c]pyridine;2-methyl-5-propan-2-yl-7H-cyclopenta[c]pyridin-3-one;7-propan-2-yl-5H-cyclopenta[d]pyrimidin-2-amine;7-propan-2-yl-1H-indole;1-propan-2-yl-4,5,6,7-tetrahydro-2H-indazol-3-one;3,4,5-trimethyl-1-propan-2-ylpyrazole (PubChem CID 162056718) has the molecular formula C99H130F3N13O3 and a molecular weight of 1607.21 g/mol. Its IUPAC name is 6-(difluoromethyl)-1-propan-2-ylindole;6-fluoro-1-propan-2-ylindole;1-methyl-7-propan-2-yl-5,7a-dihydro-4aH-cyclopenta[b]pyridin-2-one;3-methyl-7-propan-2-yl-5H-cyclopenta[c]pyridine;2-methyl-5-propan-2-yl-7H-cyclopenta[c]pyridin-3-one;7-propan-2-yl-5H-cyclopenta[d]pyrimidin-2-amine;7-propan-2-yl-1H-indole;1-propan-2-yl-4,5,6,7-tetrahydro-2H-indazol-3-one;3,4,5-trimethyl-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name6-(difluoromethyl)-1-propan-2-ylindole;6-fluoro-1-propan-2-ylindole;1-methyl-7-propan-2-yl-5,7a-dihydro-4aH-cyclopenta[b]pyridin-2-one;3-methyl-7-propan-2-yl-5H-cyclopenta[c]pyridine;2-methyl-5-propan-2-yl-7H-cyclopenta[c]pyridin-3-one;7-propan-2-yl-5H-cyclopenta[d]pyrimidin-2-amine;7-propan-2-yl-1H-indole;1-propan-2-yl-4,5,6,7-tetrahydro-2H-indazol-3-one;3,4,5-trimethyl-1-propan-2-ylpyrazole
PubChem CID162056718
Molecular FormulaC99H130F3N13O3
Molecular Weight1607.21 g/mol
Exact Mass1606.04
IUPAC Name6-(difluoromethyl)-1-propan-2-ylindole;6-fluoro-1-propan-2-ylindole;1-methyl-7-propan-2-yl-5,7a-dihydro-4aH-cyclopenta[b]pyridin-2-one;3-methyl-7-propan-2-yl-5H-cyclopenta[c]pyridine;2-methyl-5-propan-2-yl-7H-cyclopenta[c]pyridin-3-one;7-propan-2-yl-5H-cyclopenta[d]pyrimidin-2-amine;7-propan-2-yl-1H-indole;1-propan-2-yl-4,5,6,7-tetrahydro-2H-indazol-3-one;3,4,5-trimethyl-1-propan-2-ylpyrazole
SMILESCC(C)C1=CCC2C=CC(=O)N(C)C12.CC(C)C1=CCc2cn(C)c(=O)cc21.CC(C)C1=CCc2cnc(N)nc21.CC(C)c1cccc2cc[nH]c12.CC(C)n1[nH]c(=O)c2c1CCCC2.CC(C)n1ccc2ccc(C(F)F)cc21.CC(C)n1ccc2ccc(F)cc21.Cc1cc2c(cn1)C(C(C)C)=CC2.Cc1nn(C(C)C)c(C)c1C
InChIInChI=1S/C12H13F2N.C12H17NO.C12H15NO.C12H15N.C11H12FN.C11H13N.C10H13N3.C10H16N2O.C9H16N2/c1-8(2)15-6-5-9-3-4-10(12(13)14)7-11(9)15;1-8(2)10-6-4-9-5-7-11(14)13(3)12(9)10;1-8(2)10-5-4-9-7-13(3)12(14)6-11(9)10;1-8(2)11-5-4-10-6-9(3)13-7-12(10)11;1-8(2)13-6-5-9-3-4-10(12)7-11(9)13;1-8(2)10-5-3-4-9-6-7-12-11(9)10;1-6(2)8-4-3-7-5-12-10(11)13-9(7)8;1-7(2)12-9-6-4-3-5-8(9)10(13)11-12;1-6(2)11-9(5)7(3)8(4)10-11/h3-8,12H,1-2H3;5-9,12H,4H2,1-3H3;5-8H,4H2,1-3H3;5-8H,4H2,1-3H3;3-8H,1-2H3;3-8,12H,1-2H3;4-6H,3H2,1-2H3,(H2,11,12,13);7H,3-6H2,1-2H3,(H,11,13);6H,1-5H3
InChIKeyYZHAPXCZPZZPKT-UHFFFAOYSA-N
XLogP23.44
TPSA188.26 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001607.21
LogP ≤ 523.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-(difluoromethyl)-1-propan-2-ylindole;6-fluoro-1-propan-2-ylindole;1-methyl-7-propan-2-yl-5,7a-dihydro-4aH-cyclopenta[b]pyridin-2-one;3-methyl-7-propan-2-yl-5H-cyclopenta[c]pyridine;2-methyl-5-propan-2-yl-7H-cyclopenta[c]pyridin-3-one;7-propan-2-yl-5H-cyclopenta[d]pyrimidin-2-amine;7-propan-2-yl-1H-indole;1-propan-2-yl-4,5,6,7-tetrahydro-2H-indazol-3-one;3,4,5-trimethyl-1-propan-2-ylpyrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-1-propan-2-ylindole;6-fluoro-1-propan-2-ylindole;1-methyl-7-propan-2-yl-5,7a-dihydro-4aH-cyclopenta[b]pyridin-2-one;3-methyl-7-propan-2-yl-5H-cyclopenta[c]pyridine;2-methyl-5-propan-2-yl-7H-cyclopenta[c]pyridin-3-one;7-propan-2-yl-5H-cyclopenta[d]pyrimidin-2-amine;7-propan-2-yl-1H-indole;1-propan-2-yl-4,5,6,7-tetrahydro-2H-indazol-3-one;3,4,5-trimethyl-1-propan-2-ylpyrazole?
The IUPAC name of 6-(difluoromethyl)-1-propan-2-ylindole;6-fluoro-1-propan-2-ylindole;1-methyl-7-propan-2-yl-5,7a-dihydro-4aH-cyclopenta[b]pyridin-2-one;3-methyl-7-propan-2-yl-5H-cyclopenta[c]pyridine;2-methyl-5-propan-2-yl-7H-cyclopenta[c]pyridin-3-one;7-propan-2-yl-5H-cyclopenta[d]pyrimidin-2-amine;7-propan-2-yl-1H-indole;1-propan-2-yl-4,5,6,7-tetrahydro-2H-indazol-3-one;3,4,5-trimethyl-1-propan-2-ylpyrazole (CID 162056718) is 6-(difluoromethyl)-1-propan-2-ylindole;6-fluoro-1-propan-2-ylindole;1-methyl-7-propan-2-yl-5,7a-dihydro-4aH-cyclopenta[b]pyridin-2-one;3-methyl-7-propan-2-yl-5H-cyclopenta[c]pyridine;2-methyl-5-propan-2-yl-7H-cyclopenta[c]pyridin-3-one;7-propan-2-yl-5H-cyclopenta[d]pyrimidin-2-amine;7-propan-2-yl-1H-indole;1-propan-2-yl-4,5,6,7-tetrahydro-2H-indazol-3-one;3,4,5-trimethyl-1-propan-2-ylpyrazole.
What is the SMILES notation for 6-(difluoromethyl)-1-propan-2-ylindole;6-fluoro-1-propan-2-ylindole;1-methyl-7-propan-2-yl-5,7a-dihydro-4aH-cyclopenta[b]pyridin-2-one;3-methyl-7-propan-2-yl-5H-cyclopenta[c]pyridine;2-methyl-5-propan-2-yl-7H-cyclopenta[c]pyridin-3-one;7-propan-2-yl-5H-cyclopenta[d]pyrimidin-2-amine;7-propan-2-yl-1H-indole;1-propan-2-yl-4,5,6,7-tetrahydro-2H-indazol-3-one;3,4,5-trimethyl-1-propan-2-ylpyrazole?
The canonical SMILES for 6-(difluoromethyl)-1-propan-2-ylindole;6-fluoro-1-propan-2-ylindole;1-methyl-7-propan-2-yl-5,7a-dihydro-4aH-cyclopenta[b]pyridin-2-one;3-methyl-7-propan-2-yl-5H-cyclopenta[c]pyridine;2-methyl-5-propan-2-yl-7H-cyclopenta[c]pyridin-3-one;7-propan-2-yl-5H-cyclopenta[d]pyrimidin-2-amine;7-propan-2-yl-1H-indole;1-propan-2-yl-4,5,6,7-tetrahydro-2H-indazol-3-one;3,4,5-trimethyl-1-propan-2-ylpyrazole is CC(C)C1=CCC2C=CC(=O)N(C)C12.CC(C)C1=CCc2cn(C)c(=O)cc21.CC(C)C1=CCc2cnc(N)nc21.CC(C)c1cccc2cc[nH]c12.CC(C)n1[nH]c(=O)c2c1CCCC2.CC(C)n1ccc2ccc(C(F)F)cc21.CC(C)n1ccc2ccc(F)cc21.Cc1cc2c(cn1)C(C(C)C)=CC2.Cc1nn(C(C)C)c(C)c1C.
What is the InChIKey of 6-(difluoromethyl)-1-propan-2-ylindole;6-fluoro-1-propan-2-ylindole;1-methyl-7-propan-2-yl-5,7a-dihydro-4aH-cyclopenta[b]pyridin-2-one;3-methyl-7-propan-2-yl-5H-cyclopenta[c]pyridine;2-methyl-5-propan-2-yl-7H-cyclopenta[c]pyridin-3-one;7-propan-2-yl-5H-cyclopenta[d]pyrimidin-2-amine;7-propan-2-yl-1H-indole;1-propan-2-yl-4,5,6,7-tetrahydro-2H-indazol-3-one;3,4,5-trimethyl-1-propan-2-ylpyrazole?
The InChIKey is YZHAPXCZPZZPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N.C12H17NO.C12H15NO.C12H15N.C11H12FN.C11H13N.C10H13N3.C10H16N2O.C9H16N2/c1-8(2)15-6-5-9-3-4-10(12(13)14)7-11(9)15;1-8(2)10-6-4-9-5-7-11(14)13(3)12(9)10;1-8(2)10-5-4-9-7-13(3)12(14)6-11(9)10;1-8(2)11-5-4-10-6-9(3)13-7-12(10)11;1-8(2)13-6-5-9-3-4-10(12)7-11(9)13;1-8(2)10-5-3-4-9-6-7-12-11(9)10;1-6(2)8-4-3-7-5-12-10(11)13-9(7)8;1-7(2)12-9-6-4-3-5-8(9)10(13)11-12;1-6(2)11-9(5)7(3)8(4)10-11/h3-8,12H,1-2H3;5-9,12H,4H2,1-3H3;5-8H,4H2,1-3H3;5-8H,4H2,1-3H3;3-8H,1-2H3;3-8,12H,1-2H3;4-6H,3H2,1-2H3,(H2,11,12,13);7H,3-6H2,1-2H3,(H,11,13);6H,1-5H3.
What are the key properties of 6-(difluoromethyl)-1-propan-2-ylindole;6-fluoro-1-propan-2-ylindole;1-methyl-7-propan-2-yl-5,7a-dihydro-4aH-cyclopenta[b]pyridin-2-one;3-methyl-7-propan-2-yl-5H-cyclopenta[c]pyridine;2-methyl-5-propan-2-yl-7H-cyclopenta[c]pyridin-3-one;7-propan-2-yl-5H-cyclopenta[d]pyrimidin-2-amine;7-propan-2-yl-1H-indole;1-propan-2-yl-4,5,6,7-tetrahydro-2H-indazol-3-one;3,4,5-trimethyl-1-propan-2-ylpyrazole?
6-(difluoromethyl)-1-propan-2-ylindole;6-fluoro-1-propan-2-ylindole;1-methyl-7-propan-2-yl-5,7a-dihydro-4aH-cyclopenta[b]pyridin-2-one;3-methyl-7-propan-2-yl-5H-cyclopenta[c]pyridine;2-methyl-5-propan-2-yl-7H-cyclopenta[c]pyridin-3-one;7-propan-2-yl-5H-cyclopenta[d]pyrimidin-2-amine;7-propan-2-yl-1H-indole;1-propan-2-yl-4,5,6,7-tetrahydro-2H-indazol-3-one;3,4,5-trimethyl-1-propan-2-ylpyrazole has a molecular weight of 1607.21 g/mol, XLogP of 23.44, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-1-propan-2-ylindole;6-fluoro-1-propan-2-ylindole;1-methyl-7-propan-2-yl-5,7a-dihydro-4aH-cyclopenta[b]pyridin-2-one;3-methyl-7-propan-2-yl-5H-cyclopenta[c]pyridine;2-methyl-5-propan-2-yl-7H-cyclopenta[c]pyridin-3-one;7-propan-2-yl-5H-cyclopenta[d]pyrimidin-2-amine;7-propan-2-yl-1H-indole;1-propan-2-yl-4,5,6,7-tetrahydro-2H-indazol-3-one;3,4,5-trimethyl-1-propan-2-ylpyrazole is sourced from PubChem (CID 162056718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).