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

C31H35N5O6S — CID 160538942

IUPACN-[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
SMILESCc1c(C(=O)NC23C(=O)c4c(N)cccc4C2(O)Oc2cc([C@H]4C[C@@H]4C)ccc23)[nH]c(S(=O)(=O)N2CCN(C)CC2)c1C
InChIInChI=1S/C31H35N5O6S/c1-16-14-20(16)19-8-9-21-24(15-19)42-31(39)22-6-5-7-23(32)25(22)27(37)30(21,31)34-28(38)26-17(2)18(3)29(33-26)43(40,41)36-12-10-35(4)11-13-36/h5-9,15-16,20,33,39H,10-14,32H2,1-4H3,(H,34,38)/t16-,20-,30?,31?/m0/s1
InChIKeyZTZSMVSOHBRFGZ-MKLSASGISA-N
MW605.72 g/mol
LogP2.33
Rot. Bonds5

About 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

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 (PubChem CID 160538942) has the molecular formula C31H35N5O6S and a molecular weight of 605.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID160538942
Molecular FormulaC31H35N5O6S
Molecular Weight605.72 g/mol
Exact Mass605.23
IUPAC NameN-[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
SMILESCc1c(C(=O)NC23C(=O)c4c(N)cccc4C2(O)Oc2cc([C@H]4C[C@@H]4C)ccc23)[nH]c(S(=O)(=O)N2CCN(C)CC2)c1C
InChIInChI=1S/C31H35N5O6S/c1-16-14-20(16)19-8-9-21-24(15-19)42-31(39)22-6-5-7-23(32)25(22)27(37)30(21,31)34-28(38)26-17(2)18(3)29(33-26)43(40,41)36-12-10-35(4)11-13-36/h5-9,15-16,20,33,39H,10-14,32H2,1-4H3,(H,34,38)/t16-,20-,30?,31?/m0/s1
InChIKeyZTZSMVSOHBRFGZ-MKLSASGISA-N
XLogP2.33
TPSA158.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.72
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C(=O)NC23C(=O)c4c(N)cccc4C2(O)Oc2cc([C@H]4C[C@@H]4C)ccc23)[nH]c(S(=O)(=O)N2CCN(C)CC2)c1C.
What is the InChIKey of 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?
The InChIKey is ZTZSMVSOHBRFGZ-MKLSASGISA-N. The full InChI is InChI=1S/C31H35N5O6S/c1-16-14-20(16)19-8-9-21-24(15-19)42-31(39)22-6-5-7-23(32)25(22)27(37)30(21,31)34-28(38)26-17(2)18(3)29(33-26)43(40,41)36-12-10-35(4)11-13-36/h5-9,15-16,20,33,39H,10-14,32H2,1-4H3,(H,34,38)/t16-,20-,30?,31?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 605.72 g/mol, XLogP of 2.33, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160538942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).