N-cyclopropyl-6-[(3-hydroxy-3-methylbutanoyl)-methylamino]-2-[[5-(1H-pyrazol-4-yl)thiophene-2-carbonyl]amino]-1H-indole-3-carboxamide

C26H28N6O4S — CID 73058120

IUPACN-cyclopropyl-6-[(3-hydroxy-3-methylbutanoyl)-methylamino]-2-[[5-(1H-pyrazol-4-yl)thiophene-2-carbonyl]amino]-1H-indole-3-carboxamide
SMILESCN(C(=O)CC(C)(C)O)c1ccc2c(C(=O)NC3CC3)c(NC(=O)c3ccc(-c4cn[nH]c4)s3)[nH]c2c1
InChIInChI=1S/C26H28N6O4S/c1-26(2,36)11-21(33)32(3)16-6-7-17-18(10-16)30-23(22(17)25(35)29-15-4-5-15)31-24(34)20-9-8-19(37-20)14-12-27-28-13-14/h6-10,12-13,15,30,36H,4-5,11H2,1-3H3,(H,27,28)(H,29,35)(H,31,34)
InChIKeyMQBWJXNLSSBKEZ-UHFFFAOYSA-N
MW520.62 g/mol
LogP3.89
Rot. Bonds8

About N-cyclopropyl-6-[(3-hydroxy-3-methylbutanoyl)-methylamino]-2-[[5-(1H-pyrazol-4-yl)thiophene-2-carbonyl]amino]-1H-indole-3-carboxamide

N-cyclopropyl-6-[(3-hydroxy-3-methylbutanoyl)-methylamino]-2-[[5-(1H-pyrazol-4-yl)thiophene-2-carbonyl]amino]-1H-indole-3-carboxamide (PubChem CID 73058120) has the molecular formula C26H28N6O4S and a molecular weight of 520.62 g/mol. Its IUPAC name is N-cyclopropyl-6-[(3-hydroxy-3-methylbutanoyl)-methylamino]-2-[[5-(1H-pyrazol-4-yl)thiophene-2-carbonyl]amino]-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-6-[(3-hydroxy-3-methylbutanoyl)-methylamino]-2-[[5-(1H-pyrazol-4-yl)thiophene-2-carbonyl]amino]-1H-indole-3-carboxamide
PubChem CID73058120
Molecular FormulaC26H28N6O4S
Molecular Weight520.62 g/mol
Exact Mass520.19
IUPAC NameN-cyclopropyl-6-[(3-hydroxy-3-methylbutanoyl)-methylamino]-2-[[5-(1H-pyrazol-4-yl)thiophene-2-carbonyl]amino]-1H-indole-3-carboxamide
SMILESCN(C(=O)CC(C)(C)O)c1ccc2c(C(=O)NC3CC3)c(NC(=O)c3ccc(-c4cn[nH]c4)s3)[nH]c2c1
InChIInChI=1S/C26H28N6O4S/c1-26(2,36)11-21(33)32(3)16-6-7-17-18(10-16)30-23(22(17)25(35)29-15-4-5-15)31-24(34)20-9-8-19(37-20)14-12-27-28-13-14/h6-10,12-13,15,30,36H,4-5,11H2,1-3H3,(H,27,28)(H,29,35)(H,31,34)
InChIKeyMQBWJXNLSSBKEZ-UHFFFAOYSA-N
XLogP3.89
TPSA143.21 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[(3-hydroxy-3-methylbutanoyl)-methylamino]-2-[[5-(1H-pyrazol-4-yl)thiophene-2-carbonyl]amino]-1H-indole-3-carboxamide?
The IUPAC name of N-cyclopropyl-6-[(3-hydroxy-3-methylbutanoyl)-methylamino]-2-[[5-(1H-pyrazol-4-yl)thiophene-2-carbonyl]amino]-1H-indole-3-carboxamide (CID 73058120) is N-cyclopropyl-6-[(3-hydroxy-3-methylbutanoyl)-methylamino]-2-[[5-(1H-pyrazol-4-yl)thiophene-2-carbonyl]amino]-1H-indole-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-6-[(3-hydroxy-3-methylbutanoyl)-methylamino]-2-[[5-(1H-pyrazol-4-yl)thiophene-2-carbonyl]amino]-1H-indole-3-carboxamide?
The canonical SMILES for N-cyclopropyl-6-[(3-hydroxy-3-methylbutanoyl)-methylamino]-2-[[5-(1H-pyrazol-4-yl)thiophene-2-carbonyl]amino]-1H-indole-3-carboxamide is CN(C(=O)CC(C)(C)O)c1ccc2c(C(=O)NC3CC3)c(NC(=O)c3ccc(-c4cn[nH]c4)s3)[nH]c2c1.
What is the InChIKey of N-cyclopropyl-6-[(3-hydroxy-3-methylbutanoyl)-methylamino]-2-[[5-(1H-pyrazol-4-yl)thiophene-2-carbonyl]amino]-1H-indole-3-carboxamide?
The InChIKey is MQBWJXNLSSBKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S/c1-26(2,36)11-21(33)32(3)16-6-7-17-18(10-16)30-23(22(17)25(35)29-15-4-5-15)31-24(34)20-9-8-19(37-20)14-12-27-28-13-14/h6-10,12-13,15,30,36H,4-5,11H2,1-3H3,(H,27,28)(H,29,35)(H,31,34).
What are the key properties of N-cyclopropyl-6-[(3-hydroxy-3-methylbutanoyl)-methylamino]-2-[[5-(1H-pyrazol-4-yl)thiophene-2-carbonyl]amino]-1H-indole-3-carboxamide?
N-cyclopropyl-6-[(3-hydroxy-3-methylbutanoyl)-methylamino]-2-[[5-(1H-pyrazol-4-yl)thiophene-2-carbonyl]amino]-1H-indole-3-carboxamide has a molecular weight of 520.62 g/mol, XLogP of 3.89, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-6-[(3-hydroxy-3-methylbutanoyl)-methylamino]-2-[[5-(1H-pyrazol-4-yl)thiophene-2-carbonyl]amino]-1H-indole-3-carboxamide is sourced from PubChem (CID 73058120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).