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

C31H36N6O5S — CID 23643459

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(NC(=O)c4ccc(NC5CC5)nc4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C31H36N6O5S/c1-31(2,3)20-15-23(28(42-5)24(16-20)36-43(6,40)41)35-30(39)25-14-18-8-7-9-22(27(18)37(25)4)34-29(38)19-10-13-26(32-17-19)33-21-11-12-21/h7-10,13-17,21,36H,11-12H2,1-6H3,(H,32,33)(H,34,38)(H,35,39)
InChIKeyQAOFABBNZKDTBC-UHFFFAOYSA-N
MW604.73 g/mol
LogP5.33
Rot. Bonds9

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

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide (PubChem CID 23643459) has the molecular formula C31H36N6O5S and a molecular weight of 604.73 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide
PubChem CID23643459
Molecular FormulaC31H36N6O5S
Molecular Weight604.73 g/mol
Exact Mass604.25
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(NC(=O)c4ccc(NC5CC5)nc4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C31H36N6O5S/c1-31(2,3)20-15-23(28(42-5)24(16-20)36-43(6,40)41)35-30(39)25-14-18-8-7-9-22(27(18)37(25)4)34-29(38)19-10-13-26(32-17-19)33-21-11-12-21/h7-10,13-17,21,36H,11-12H2,1-6H3,(H,32,33)(H,34,38)(H,35,39)
InChIKeyQAOFABBNZKDTBC-UHFFFAOYSA-N
XLogP5.33
TPSA143.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 55.33
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-(cyclopropylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide (CID 23643459) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide is COc1c(NC(=O)c2cc3cccc(NC(=O)c4ccc(NC5CC5)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-(cyclopropylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide?
The InChIKey is QAOFABBNZKDTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O5S/c1-31(2,3)20-15-23(28(42-5)24(16-20)36-43(6,40)41)35-30(39)25-14-18-8-7-9-22(27(18)37(25)4)34-29(38)19-10-13-26(32-17-19)33-21-11-12-21/h7-10,13-17,21,36H,11-12H2,1-6H3,(H,32,33)(H,34,38)(H,35,39).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide has a molecular weight of 604.73 g/mol, XLogP of 5.33, 9 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-(cyclopropylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide is sourced from PubChem (CID 23643459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).