5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;4-isocyano-1-methyl-3-propan-2-ylpyrazole;1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropan-1-amine

C46H55Cl2N11O3 — CID 158560894

IUPAC5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;4-isocyano-1-methyl-3-propan-2-ylpyrazole;1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropan-1-amine
SMILESCC(C)c1nn(C)cc1C1(N)CC1.CC(C)c1nn(C)cc1C1(NC(=O)c2cc3cc(Cl)ccc3[nH]2)CC1.O=C(O)c1cc2cc(Cl)ccc2[nH]1.[C-]#[N+]c1cn(C)nc1C(C)C
InChIInChI=1S/C19H21ClN4O.C10H17N3.C9H6ClNO2.C8H11N3/c1-11(2)17-14(10-24(3)23-17)19(6-7-19)22-18(25)16-9-12-8-13(20)4-5-15(12)21-16;1-7(2)9-8(6-13(3)12-9)10(11)4-5-10;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13;1-6(2)8-7(9-3)5-11(4)10-8/h4-5,8-11,21H,6-7H2,1-3H3,(H,22,25);6-7H,4-5,11H2,1-3H3;1-4,11H,(H,12,13);5-6H,1-2,4H3
InChIKeyHQWIXQZHXNITAY-UHFFFAOYSA-N
MW880.93 g/mol
LogP10.20
Rot. Bonds8

About 5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;4-isocyano-1-methyl-3-propan-2-ylpyrazole;1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropan-1-amine

5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;4-isocyano-1-methyl-3-propan-2-ylpyrazole;1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropan-1-amine (PubChem CID 158560894) has the molecular formula C46H55Cl2N11O3 and a molecular weight of 880.93 g/mol. Its IUPAC name is 5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;4-isocyano-1-methyl-3-propan-2-ylpyrazole;1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropan-1-amine.

Molecular Properties

Compound Name5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;4-isocyano-1-methyl-3-propan-2-ylpyrazole;1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropan-1-amine
PubChem CID158560894
Molecular FormulaC46H55Cl2N11O3
Molecular Weight880.93 g/mol
Exact Mass879.39
IUPAC Name5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;4-isocyano-1-methyl-3-propan-2-ylpyrazole;1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropan-1-amine
SMILESCC(C)c1nn(C)cc1C1(N)CC1.CC(C)c1nn(C)cc1C1(NC(=O)c2cc3cc(Cl)ccc3[nH]2)CC1.O=C(O)c1cc2cc(Cl)ccc2[nH]1.[C-]#[N+]c1cn(C)nc1C(C)C
InChIInChI=1S/C19H21ClN4O.C10H17N3.C9H6ClNO2.C8H11N3/c1-11(2)17-14(10-24(3)23-17)19(6-7-19)22-18(25)16-9-12-8-13(20)4-5-15(12)21-16;1-7(2)9-8(6-13(3)12-9)10(11)4-5-10;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13;1-6(2)8-7(9-3)5-11(4)10-8/h4-5,8-11,21H,6-7H2,1-3H3,(H,22,25);6-7H,4-5,11H2,1-3H3;1-4,11H,(H,12,13);5-6H,1-2,4H3
InChIKeyHQWIXQZHXNITAY-UHFFFAOYSA-N
XLogP10.20
TPSA181.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.93
LogP ≤ 510.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;4-isocyano-1-methyl-3-propan-2-ylpyrazole;1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropan-1-amine?
The IUPAC name of 5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;4-isocyano-1-methyl-3-propan-2-ylpyrazole;1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropan-1-amine (CID 158560894) is 5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;4-isocyano-1-methyl-3-propan-2-ylpyrazole;1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropan-1-amine.
What is the SMILES notation for 5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;4-isocyano-1-methyl-3-propan-2-ylpyrazole;1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropan-1-amine?
The canonical SMILES for 5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;4-isocyano-1-methyl-3-propan-2-ylpyrazole;1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropan-1-amine is CC(C)c1nn(C)cc1C1(N)CC1.CC(C)c1nn(C)cc1C1(NC(=O)c2cc3cc(Cl)ccc3[nH]2)CC1.O=C(O)c1cc2cc(Cl)ccc2[nH]1.[C-]#[N+]c1cn(C)nc1C(C)C.
What is the InChIKey of 5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;4-isocyano-1-methyl-3-propan-2-ylpyrazole;1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropan-1-amine?
The InChIKey is HQWIXQZHXNITAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O.C10H17N3.C9H6ClNO2.C8H11N3/c1-11(2)17-14(10-24(3)23-17)19(6-7-19)22-18(25)16-9-12-8-13(20)4-5-15(12)21-16;1-7(2)9-8(6-13(3)12-9)10(11)4-5-10;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13;1-6(2)8-7(9-3)5-11(4)10-8/h4-5,8-11,21H,6-7H2,1-3H3,(H,22,25);6-7H,4-5,11H2,1-3H3;1-4,11H,(H,12,13);5-6H,1-2,4H3.
What are the key properties of 5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;4-isocyano-1-methyl-3-propan-2-ylpyrazole;1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropan-1-amine?
5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;4-isocyano-1-methyl-3-propan-2-ylpyrazole;1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropan-1-amine has a molecular weight of 880.93 g/mol, XLogP of 10.20, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1H-indole-2-carboxylic acid;5-chloro-N-[1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;4-isocyano-1-methyl-3-propan-2-ylpyrazole;1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropan-1-amine is sourced from PubChem (CID 158560894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).