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

C29H29N5O8S — CID 161333006

IUPACN-[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
SMILESCc1cc(S(=O)(=O)N2CCNCC2)[nH]c1C(=O)NC12C(=O)c3cccc([N+](=O)[O-])c3C1(O)Oc1cc([C@H]3C[C@@H]3C)ccc12
InChIInChI=1S/C29H29N5O8S/c1-15-12-19(15)17-6-7-20-22(14-17)42-29(37)24-18(4-3-5-21(24)34(38)39)26(35)28(20,29)32-27(36)25-16(2)13-23(31-25)43(40,41)33-10-8-30-9-11-33/h3-7,13-15,19,30-31,37H,8-12H2,1-2H3,(H,32,36)/t15-,19-,28?,29?/m0/s1
InChIKeyRGKOQMPBOMBHBB-CDRQHAIXSA-N
MW607.65 g/mol
LogP2.01
Rot. Bonds6

About 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

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 (PubChem CID 161333006) has the molecular formula C29H29N5O8S and a molecular weight of 607.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID161333006
Molecular FormulaC29H29N5O8S
Molecular Weight607.65 g/mol
Exact Mass607.17
IUPAC NameN-[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
SMILESCc1cc(S(=O)(=O)N2CCNCC2)[nH]c1C(=O)NC12C(=O)c3cccc([N+](=O)[O-])c3C1(O)Oc1cc([C@H]3C[C@@H]3C)ccc12
InChIInChI=1S/C29H29N5O8S/c1-15-12-19(15)17-6-7-20-22(14-17)42-29(37)24-18(4-3-5-21(24)34(38)39)26(35)28(20,29)32-27(36)25-16(2)13-23(31-25)43(40,41)33-10-8-30-9-11-33/h3-7,13-15,19,30-31,37H,8-12H2,1-2H3,(H,32,36)/t15-,19-,28?,29?/m0/s1
InChIKeyRGKOQMPBOMBHBB-CDRQHAIXSA-N
XLogP2.01
TPSA183.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.65
LogP ≤ 52.01
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 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 with MolForge

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Related Compounds

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
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-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)naphthalene-2-carboxamide
CID 86716918
N-[4b-hydroxy-4-nitro-10-oxo-7-(trifluoromethyl)indeno[1,2-b][1]benzofuran-9b-yl]acetamide
CID 156895673
tert-butyl 4-[5-[(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamoyl]-3,4-dimethyl-1H-pyrrole-2-carbonyl]piperazine-1-carboxylate
CID 162471232
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
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
1-(3-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963568
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
N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-2-(2,4,6-trimethylphenyl)acetamide
CID 118450375

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(S(=O)(=O)N2CCNCC2)[nH]c1C(=O)NC12C(=O)c3cccc([N+](=O)[O-])c3C1(O)Oc1cc([C@H]3C[C@@H]3C)ccc12.
What is the InChIKey of 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?
The InChIKey is RGKOQMPBOMBHBB-CDRQHAIXSA-N. The full InChI is InChI=1S/C29H29N5O8S/c1-15-12-19(15)17-6-7-20-22(14-17)42-29(37)24-18(4-3-5-21(24)34(38)39)26(35)28(20,29)32-27(36)25-16(2)13-23(31-25)43(40,41)33-10-8-30-9-11-33/h3-7,13-15,19,30-31,37H,8-12H2,1-2H3,(H,32,36)/t15-,19-,28?,29?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 607.65 g/mol, XLogP of 2.01, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161333006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).