N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylmethylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide

C32H38N6O5S — CID 10483965

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylmethylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(NC(=O)c4ccc(NCC5CC5)nc4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C32H38N6O5S/c1-32(2,3)22-15-24(29(43-5)25(16-22)37-44(6,41)42)36-31(40)26-14-20-8-7-9-23(28(20)38(26)4)35-30(39)21-12-13-27(34-18-21)33-17-19-10-11-19/h7-9,12-16,18-19,37H,10-11,17H2,1-6H3,(H,33,34)(H,35,39)(H,36,40)
InChIKeyDHTQJEBRMWQBQR-UHFFFAOYSA-N
MW618.76 g/mol
LogP5.58
Rot. Bonds10

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylmethylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylmethylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide (PubChem CID 10483965) has the molecular formula C32H38N6O5S and a molecular weight of 618.76 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylmethylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylmethylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide
PubChem CID10483965
Molecular FormulaC32H38N6O5S
Molecular Weight618.76 g/mol
Exact Mass618.26
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylmethylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(NC(=O)c4ccc(NCC5CC5)nc4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C32H38N6O5S/c1-32(2,3)22-15-24(29(43-5)25(16-22)37-44(6,41)42)36-31(40)26-14-20-8-7-9-23(28(20)38(26)4)35-30(39)21-12-13-27(34-18-21)33-17-19-10-11-19/h7-9,12-16,18-19,37H,10-11,17H2,1-6H3,(H,33,34)(H,35,39)(H,36,40)
InChIKeyDHTQJEBRMWQBQR-UHFFFAOYSA-N
XLogP5.58
TPSA143.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.76
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylmethylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylmethylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide (CID 10483965) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylmethylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylmethylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylmethylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide is COc1c(NC(=O)c2cc3cccc(NC(=O)c4ccc(NCC5CC5)nc4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylmethylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide?
The InChIKey is DHTQJEBRMWQBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O5S/c1-32(2,3)22-15-24(29(43-5)25(16-22)37-44(6,41)42)36-31(40)26-14-20-8-7-9-23(28(20)38(26)4)35-30(39)21-12-13-27(34-18-21)33-17-19-10-11-19/h7-9,12-16,18-19,37H,10-11,17H2,1-6H3,(H,33,34)(H,35,39)(H,36,40).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylmethylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylmethylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide has a molecular weight of 618.76 g/mol, XLogP of 5.58, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylmethylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide is sourced from PubChem (CID 10483965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).