5-chloro-N-[1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;3-ethyl-4-isocyano-1-methylpyrazole;1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropan-1-amine

C43H49Cl2N11O3 — CID 161152947

IUPAC5-chloro-N-[1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;3-ethyl-4-isocyano-1-methylpyrazole;1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropan-1-amine
SMILESCCc1nn(C)cc1C1(N)CC1.CCc1nn(C)cc1C1(NC(=O)c2cc3cc(Cl)ccc3[nH]2)CC1.O=C(O)c1cc2cc(Cl)ccc2[nH]1.[C-]#[N+]c1cn(C)nc1CC
InChIInChI=1S/C18H19ClN4O.C9H6ClNO2.C9H15N3.C7H9N3/c1-3-14-13(10-23(2)22-14)18(6-7-18)21-17(24)16-9-11-8-12(19)4-5-15(11)20-16;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13;1-3-8-7(6-12(2)11-8)9(10)4-5-9;1-4-6-7(8-2)5-10(3)9-6/h4-5,8-10,20H,3,6-7H2,1-2H3,(H,21,24);1-4,11H,(H,12,13);6H,3-5,10H2,1-2H3;5H,4H2,1,3H3
InChIKeyUOXOYILHQIERSK-UHFFFAOYSA-N
MW838.85 g/mol
LogP8.52
Rot. Bonds8

About 5-chloro-N-[1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;3-ethyl-4-isocyano-1-methylpyrazole;1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropan-1-amine

5-chloro-N-[1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;3-ethyl-4-isocyano-1-methylpyrazole;1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropan-1-amine (PubChem CID 161152947) has the molecular formula C43H49Cl2N11O3 and a molecular weight of 838.85 g/mol. Its IUPAC name is 5-chloro-N-[1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;3-ethyl-4-isocyano-1-methylpyrazole;1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropan-1-amine.

Molecular Properties

Compound Name5-chloro-N-[1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;3-ethyl-4-isocyano-1-methylpyrazole;1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropan-1-amine
PubChem CID161152947
Molecular FormulaC43H49Cl2N11O3
Molecular Weight838.85 g/mol
Exact Mass837.34
IUPAC Name5-chloro-N-[1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;3-ethyl-4-isocyano-1-methylpyrazole;1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropan-1-amine
SMILESCCc1nn(C)cc1C1(N)CC1.CCc1nn(C)cc1C1(NC(=O)c2cc3cc(Cl)ccc3[nH]2)CC1.O=C(O)c1cc2cc(Cl)ccc2[nH]1.[C-]#[N+]c1cn(C)nc1CC
InChIInChI=1S/C18H19ClN4O.C9H6ClNO2.C9H15N3.C7H9N3/c1-3-14-13(10-23(2)22-14)18(6-7-18)21-17(24)16-9-11-8-12(19)4-5-15(11)20-16;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13;1-3-8-7(6-12(2)11-8)9(10)4-5-9;1-4-6-7(8-2)5-10(3)9-6/h4-5,8-10,20H,3,6-7H2,1-2H3,(H,21,24);1-4,11H,(H,12,13);6H,3-5,10H2,1-2H3;5H,4H2,1,3H3
InChIKeyUOXOYILHQIERSK-UHFFFAOYSA-N
XLogP8.52
TPSA181.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.85
LogP ≤ 58.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-chloro-N-[1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;3-ethyl-4-isocyano-1-methylpyrazole;1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;3-ethyl-4-isocyano-1-methylpyrazole;1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropan-1-amine?
The IUPAC name of 5-chloro-N-[1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;3-ethyl-4-isocyano-1-methylpyrazole;1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropan-1-amine (CID 161152947) is 5-chloro-N-[1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;3-ethyl-4-isocyano-1-methylpyrazole;1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropan-1-amine.
What is the SMILES notation for 5-chloro-N-[1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;3-ethyl-4-isocyano-1-methylpyrazole;1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropan-1-amine?
The canonical SMILES for 5-chloro-N-[1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;3-ethyl-4-isocyano-1-methylpyrazole;1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropan-1-amine is CCc1nn(C)cc1C1(N)CC1.CCc1nn(C)cc1C1(NC(=O)c2cc3cc(Cl)ccc3[nH]2)CC1.O=C(O)c1cc2cc(Cl)ccc2[nH]1.[C-]#[N+]c1cn(C)nc1CC.
What is the InChIKey of 5-chloro-N-[1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;3-ethyl-4-isocyano-1-methylpyrazole;1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropan-1-amine?
The InChIKey is UOXOYILHQIERSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O.C9H6ClNO2.C9H15N3.C7H9N3/c1-3-14-13(10-23(2)22-14)18(6-7-18)21-17(24)16-9-11-8-12(19)4-5-15(11)20-16;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13;1-3-8-7(6-12(2)11-8)9(10)4-5-9;1-4-6-7(8-2)5-10(3)9-6/h4-5,8-10,20H,3,6-7H2,1-2H3,(H,21,24);1-4,11H,(H,12,13);6H,3-5,10H2,1-2H3;5H,4H2,1,3H3.
What are the key properties of 5-chloro-N-[1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;3-ethyl-4-isocyano-1-methylpyrazole;1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropan-1-amine?
5-chloro-N-[1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;3-ethyl-4-isocyano-1-methylpyrazole;1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropan-1-amine has a molecular weight of 838.85 g/mol, XLogP of 8.52, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;3-ethyl-4-isocyano-1-methylpyrazole;1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropan-1-amine is sourced from PubChem (CID 161152947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).