5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[4b-hydroxy-7-(2-methylcyclopropyl)-4-nitro-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-1H-pyrrole-2-carboxamide

C29H29N5O8S — CID 166790148

IUPAC5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[4b-hydroxy-7-(2-methylcyclopropyl)-4-nitro-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-1H-pyrrole-2-carboxamide
SMILESCc1cc(S(=O)(=O)N2CC[C@H](N)C2)[nH]c1C(=O)NC12C(=O)c3cccc([N+](=O)[O-])c3C1(O)Oc1cc(C3CC3C)ccc12
InChIInChI=1S/C29H29N5O8S/c1-14-10-19(14)16-6-7-20-22(12-16)42-29(37)24-18(4-3-5-21(24)34(38)39)26(35)28(20,29)32-27(36)25-15(2)11-23(31-25)43(40,41)33-9-8-17(30)13-33/h3-7,11-12,14,17,19,31,37H,8-10,13,30H2,1-2H3,(H,32,36)/t14?,17-,19?,28?,29?/m0/s1
InChIKeyWCNDLNDBGFGUGP-YAOURCROSA-N
MW607.65 g/mol
LogP2.14
Rot. Bonds6

About 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[4b-hydroxy-7-(2-methylcyclopropyl)-4-nitro-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-1H-pyrrole-2-carboxamide

5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[4b-hydroxy-7-(2-methylcyclopropyl)-4-nitro-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-1H-pyrrole-2-carboxamide (PubChem CID 166790148) has the molecular formula C29H29N5O8S and a molecular weight of 607.65 g/mol. Its IUPAC name is 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[4b-hydroxy-7-(2-methylcyclopropyl)-4-nitro-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[4b-hydroxy-7-(2-methylcyclopropyl)-4-nitro-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-1H-pyrrole-2-carboxamide
PubChem CID166790148
Molecular FormulaC29H29N5O8S
Molecular Weight607.65 g/mol
Exact Mass607.17
IUPAC Name5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[4b-hydroxy-7-(2-methylcyclopropyl)-4-nitro-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-1H-pyrrole-2-carboxamide
SMILESCc1cc(S(=O)(=O)N2CC[C@H](N)C2)[nH]c1C(=O)NC12C(=O)c3cccc([N+](=O)[O-])c3C1(O)Oc1cc(C3CC3C)ccc12
InChIInChI=1S/C29H29N5O8S/c1-14-10-19(14)16-6-7-20-22(12-16)42-29(37)24-18(4-3-5-21(24)34(38)39)26(35)28(20,29)32-27(36)25-15(2)11-23(31-25)43(40,41)33-9-8-17(30)13-33/h3-7,11-12,14,17,19,31,37H,8-10,13,30H2,1-2H3,(H,32,36)/t14?,17-,19?,28?,29?/m0/s1
InChIKeyWCNDLNDBGFGUGP-YAOURCROSA-N
XLogP2.14
TPSA197.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.65
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[4b-hydroxy-7-(2-methylcyclopropyl)-4-nitro-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-1H-pyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4b-hydroxy-7-[(1S,2S)-2-methylcyclopropyl]-4-nitro-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-5-piperazin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 161333006
9b-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-4-nitroindeno[1,2-b][1]benzofuran-10-one
CID 159375777
N-[1-amino-4b-hydroxy-7-[(1S,2S)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3,4-dimethyl-5-(4-methylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide
CID 160538942
N-[4b-hydroxy-4-nitro-10-oxo-7-(trifluoromethyl)indeno[1,2-b][1]benzofuran-9b-yl]acetamide
CID 156895673
N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(1R,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-4-methylsulfonyl-1H-pyrrole-2-carboxamide
CID 162471210
7-cyclopropyl-4b,9b-dihydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one
CID 156895626
(3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115302171
(3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962817
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 103896782
1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959318
N-[(4bS,9bS)-1-amino-7-[(1S)-1-cyclopropylethyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide
CID 172566174
5-amino-N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)furan-2-carboxamide
CID 86716982

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[4b-hydroxy-7-(2-methylcyclopropyl)-4-nitro-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[4b-hydroxy-7-(2-methylcyclopropyl)-4-nitro-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-1H-pyrrole-2-carboxamide (CID 166790148) is 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[4b-hydroxy-7-(2-methylcyclopropyl)-4-nitro-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[4b-hydroxy-7-(2-methylcyclopropyl)-4-nitro-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[4b-hydroxy-7-(2-methylcyclopropyl)-4-nitro-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-1H-pyrrole-2-carboxamide is Cc1cc(S(=O)(=O)N2CC[C@H](N)C2)[nH]c1C(=O)NC12C(=O)c3cccc([N+](=O)[O-])c3C1(O)Oc1cc(C3CC3C)ccc12.
What is the InChIKey of 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[4b-hydroxy-7-(2-methylcyclopropyl)-4-nitro-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is WCNDLNDBGFGUGP-YAOURCROSA-N. The full InChI is InChI=1S/C29H29N5O8S/c1-14-10-19(14)16-6-7-20-22(12-16)42-29(37)24-18(4-3-5-21(24)34(38)39)26(35)28(20,29)32-27(36)25-15(2)11-23(31-25)43(40,41)33-9-8-17(30)13-33/h3-7,11-12,14,17,19,31,37H,8-10,13,30H2,1-2H3,(H,32,36)/t14?,17-,19?,28?,29?/m0/s1.
What are the key properties of 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[4b-hydroxy-7-(2-methylcyclopropyl)-4-nitro-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-1H-pyrrole-2-carboxamide?
5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[4b-hydroxy-7-(2-methylcyclopropyl)-4-nitro-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 607.65 g/mol, XLogP of 2.14, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[4b-hydroxy-7-(2-methylcyclopropyl)-4-nitro-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 166790148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).