4-[(5S)-5-(but-2-ynoylamino)cyclohexen-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide

C20H19ClFN3O2 — CID 164585831

IUPAC4-[(5S)-5-(but-2-ynoylamino)cyclohexen-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
SMILESCC#CC(=O)N[C@H]1CCC=C(c2c(F)cc(C(N)=O)c3[nH]c(C)c(Cl)c23)C1
InChIInChI=1S/C20H19ClFN3O2/c1-3-5-15(26)25-12-7-4-6-11(8-12)16-14(22)9-13(20(23)27)19-17(16)18(21)10(2)24-19/h6,9,12,24H,4,7-8H2,1-2H3,(H2,23,27)(H,25,26)/t12-/m0/s1
InChIKeyBWBLWGQSHLLRBT-LBPRGKRZSA-N
MW387.84 g/mol
LogP3.44
Rot. Bonds3

About 4-[(5S)-5-(but-2-ynoylamino)cyclohexen-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide

4-[(5S)-5-(but-2-ynoylamino)cyclohexen-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide (PubChem CID 164585831) has the molecular formula C20H19ClFN3O2 and a molecular weight of 387.84 g/mol. Its IUPAC name is 4-[(5S)-5-(but-2-ynoylamino)cyclohexen-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name4-[(5S)-5-(but-2-ynoylamino)cyclohexen-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
PubChem CID164585831
Molecular FormulaC20H19ClFN3O2
Molecular Weight387.84 g/mol
Exact Mass387.11
IUPAC Name4-[(5S)-5-(but-2-ynoylamino)cyclohexen-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
SMILESCC#CC(=O)N[C@H]1CCC=C(c2c(F)cc(C(N)=O)c3[nH]c(C)c(Cl)c23)C1
InChIInChI=1S/C20H19ClFN3O2/c1-3-5-15(26)25-12-7-4-6-11(8-12)16-14(22)9-13(20(23)27)19-17(16)18(21)10(2)24-19/h6,9,12,24H,4,7-8H2,1-2H3,(H2,23,27)(H,25,26)/t12-/m0/s1
InChIKeyBWBLWGQSHLLRBT-LBPRGKRZSA-N
XLogP3.44
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2,3-dimethyl-4-[(5S)-5-(pent-2-ynoylamino)cyclohexen-1-yl]-1H-indole-7-carboxamide
CID 175957975
but-2-ynamide;3-chloro-4-(cyclohexen-1-yl)-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 164585673
4-[(3R)-3-(but-2-ynoylamino)cyclohexyl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 164585777
4-[(5S)-5-aminocyclohexen-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 164585782
4-[(5S)-5-aminocyclohexen-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide;hydrochloride
CID 164585861
4-[(3R)-3-(but-2-ynoylamino)cyclopentyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 164585667
N-[(1S)-3-(3-chloro-5-fluoro-2,7-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]but-2-ynamide
CID 175520307
N-[(1R)-3-(3-chloro-5-fluoro-2,7-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]but-2-ynamide
CID 175520302
4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 121294057
4-[(4aR,7aR)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 168842100
8-[(5S)-5-aminocyclohexen-1-yl]-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indole-5-carboxamide
CID 156888365
5-fluoro-2,3-dimethyl-4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole-7-carboxamide
CID 121293797

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-(but-2-ynoylamino)cyclohexen-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide?
The IUPAC name of 4-[(5S)-5-(but-2-ynoylamino)cyclohexen-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide (CID 164585831) is 4-[(5S)-5-(but-2-ynoylamino)cyclohexen-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide.
What is the SMILES notation for 4-[(5S)-5-(but-2-ynoylamino)cyclohexen-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide?
The canonical SMILES for 4-[(5S)-5-(but-2-ynoylamino)cyclohexen-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide is CC#CC(=O)N[C@H]1CCC=C(c2c(F)cc(C(N)=O)c3[nH]c(C)c(Cl)c23)C1.
What is the InChIKey of 4-[(5S)-5-(but-2-ynoylamino)cyclohexen-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide?
The InChIKey is BWBLWGQSHLLRBT-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19ClFN3O2/c1-3-5-15(26)25-12-7-4-6-11(8-12)16-14(22)9-13(20(23)27)19-17(16)18(21)10(2)24-19/h6,9,12,24H,4,7-8H2,1-2H3,(H2,23,27)(H,25,26)/t12-/m0/s1.
What are the key properties of 4-[(5S)-5-(but-2-ynoylamino)cyclohexen-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide?
4-[(5S)-5-(but-2-ynoylamino)cyclohexen-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide has a molecular weight of 387.84 g/mol, XLogP of 3.44, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-(but-2-ynoylamino)cyclohexen-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide is sourced from PubChem (CID 164585831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).