N-[3-amino-2-methoxy-5-(1-methylcyclopropyl)phenyl]methanesulfonamide;7-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid

C33H42N6O6S — CID 172734688

IUPACN-[3-amino-2-methoxy-5-(1-methylcyclopropyl)phenyl]methanesulfonamide;7-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid
SMILESCN(C)[C@H]1CCN(c2cc(Oc3cccc4cc(C(=O)O)n(C)c34)ccn2)C1.COc1c(N)cc(C2(C)CC2)cc1NS(C)(=O)=O
InChIInChI=1S/C21H24N4O3.C12H18N2O3S/c1-23(2)15-8-10-25(13-15)19-12-16(7-9-22-19)28-18-6-4-5-14-11-17(21(26)27)24(3)20(14)18;1-12(4-5-12)8-6-9(13)11(17-2)10(7-8)14-18(3,15)16/h4-7,9,11-12,15H,8,10,13H2,1-3H3,(H,26,27);6-7,14H,4-5,13H2,1-3H3/t15-;/m0./s1
InChIKeyIGPVOUVAZZYJJX-RSAXXLAASA-N
MW650.80 g/mol
LogP4.90
Rot. Bonds9

About N-[3-amino-2-methoxy-5-(1-methylcyclopropyl)phenyl]methanesulfonamide;7-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid

N-[3-amino-2-methoxy-5-(1-methylcyclopropyl)phenyl]methanesulfonamide;7-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid (PubChem CID 172734688) has the molecular formula C33H42N6O6S and a molecular weight of 650.80 g/mol. Its IUPAC name is N-[3-amino-2-methoxy-5-(1-methylcyclopropyl)phenyl]methanesulfonamide;7-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound NameN-[3-amino-2-methoxy-5-(1-methylcyclopropyl)phenyl]methanesulfonamide;7-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid
PubChem CID172734688
Molecular FormulaC33H42N6O6S
Molecular Weight650.80 g/mol
Exact Mass650.29
IUPAC NameN-[3-amino-2-methoxy-5-(1-methylcyclopropyl)phenyl]methanesulfonamide;7-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid
SMILESCN(C)[C@H]1CCN(c2cc(Oc3cccc4cc(C(=O)O)n(C)c34)ccn2)C1.COc1c(N)cc(C2(C)CC2)cc1NS(C)(=O)=O
InChIInChI=1S/C21H24N4O3.C12H18N2O3S/c1-23(2)15-8-10-25(13-15)19-12-16(7-9-22-19)28-18-6-4-5-14-11-17(21(26)27)24(3)20(14)18;1-12(4-5-12)8-6-9(13)11(17-2)10(7-8)14-18(3,15)16/h4-7,9,11-12,15H,8,10,13H2,1-3H3,(H,26,27);6-7,14H,4-5,13H2,1-3H3/t15-;/m0./s1
InChIKeyIGPVOUVAZZYJJX-RSAXXLAASA-N
XLogP4.90
TPSA152.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.80
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylmethylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide
CID 10483965
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide
CID 23643459
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-[2-(dimethylamino)ethylamino]pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide
CID 44427454
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]oxy]indole-2-carboxamide
CID 10326900
N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxamide
CID 10484364
N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide
CID 11949758
N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]oxyindole-2-carboxamide
CID 11950092
7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide
CID 23540363
N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxyindole-2-carboxamide
CID 23540404
N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide
CID 23540406
7-[2-(2-Imidazol-1-ylethoxy)pyrimidin-4-yl]oxy-3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxylic acid
CID 69316601
3-[3-[(Dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-[(1-methylpyrrolidin-3-yl)amino]pyridin-4-yl]oxyindole-2-carboxylic acid
CID 69316626

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-2-methoxy-5-(1-methylcyclopropyl)phenyl]methanesulfonamide;7-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid?
The IUPAC name of N-[3-amino-2-methoxy-5-(1-methylcyclopropyl)phenyl]methanesulfonamide;7-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid (CID 172734688) is N-[3-amino-2-methoxy-5-(1-methylcyclopropyl)phenyl]methanesulfonamide;7-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for N-[3-amino-2-methoxy-5-(1-methylcyclopropyl)phenyl]methanesulfonamide;7-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid?
The canonical SMILES for N-[3-amino-2-methoxy-5-(1-methylcyclopropyl)phenyl]methanesulfonamide;7-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid is CN(C)[C@H]1CCN(c2cc(Oc3cccc4cc(C(=O)O)n(C)c34)ccn2)C1.COc1c(N)cc(C2(C)CC2)cc1NS(C)(=O)=O.
What is the InChIKey of N-[3-amino-2-methoxy-5-(1-methylcyclopropyl)phenyl]methanesulfonamide;7-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid?
The InChIKey is IGPVOUVAZZYJJX-RSAXXLAASA-N. The full InChI is InChI=1S/C21H24N4O3.C12H18N2O3S/c1-23(2)15-8-10-25(13-15)19-12-16(7-9-22-19)28-18-6-4-5-14-11-17(21(26)27)24(3)20(14)18;1-12(4-5-12)8-6-9(13)11(17-2)10(7-8)14-18(3,15)16/h4-7,9,11-12,15H,8,10,13H2,1-3H3,(H,26,27);6-7,14H,4-5,13H2,1-3H3/t15-;/m0./s1.
What are the key properties of N-[3-amino-2-methoxy-5-(1-methylcyclopropyl)phenyl]methanesulfonamide;7-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid?
N-[3-amino-2-methoxy-5-(1-methylcyclopropyl)phenyl]methanesulfonamide;7-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid has a molecular weight of 650.80 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-2-methoxy-5-(1-methylcyclopropyl)phenyl]methanesulfonamide;7-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 172734688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).