N-(1H-indol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide

C47H44N6O4 — CID 121362943

IUPACN-(1H-indol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide
SMILESCc1ccc(N(C(=O)c2cn(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCN(C)CC3)OCO4)c3ccccc23)c2ccc3[nH]ccc3c2)cc1
InChIInChI=1S/C47H44N6O4/c1-31-11-13-35(14-12-31)53(36-15-16-41-33(24-36)17-18-48-41)47(55)40-29-52(42-10-6-5-9-38(40)42)43-26-45-44(56-30-57-45)25-39(43)46(54)51-27-34-8-4-3-7-32(34)23-37(51)28-50-21-19-49(2)20-22-50/h3-18,24-26,29,37,48H,19-23,27-28,30H2,1-2H3/t37-/m0/s1
InChIKeyIXYQZABPZZREPI-QNGWXLTQSA-N
MW756.91 g/mol
LogP7.94
Rot. Bonds7

About N-(1H-indol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide

N-(1H-indol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide (PubChem CID 121362943) has the molecular formula C47H44N6O4 and a molecular weight of 756.91 g/mol. Its IUPAC name is N-(1H-indol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide.

Molecular Properties

Compound NameN-(1H-indol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide
PubChem CID121362943
Molecular FormulaC47H44N6O4
Molecular Weight756.91 g/mol
Exact Mass756.34
IUPAC NameN-(1H-indol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide
SMILESCc1ccc(N(C(=O)c2cn(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCN(C)CC3)OCO4)c3ccccc23)c2ccc3[nH]ccc3c2)cc1
InChIInChI=1S/C47H44N6O4/c1-31-11-13-35(14-12-31)53(36-15-16-41-33(24-36)17-18-48-41)47(55)40-29-52(42-10-6-5-9-38(40)42)43-26-45-44(56-30-57-45)25-39(43)46(54)51-27-34-8-4-3-7-32(34)23-37(51)28-50-21-19-49(2)20-22-50/h3-18,24-26,29,37,48H,19-23,27-28,30H2,1-2H3/t37-/m0/s1
InChIKeyIXYQZABPZZREPI-QNGWXLTQSA-N
XLogP7.94
TPSA86.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.91
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1H-indol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide?
The IUPAC name of N-(1H-indol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide (CID 121362943) is N-(1H-indol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide.
What is the SMILES notation for N-(1H-indol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide?
The canonical SMILES for N-(1H-indol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide is Cc1ccc(N(C(=O)c2cn(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCN(C)CC3)OCO4)c3ccccc23)c2ccc3[nH]ccc3c2)cc1.
What is the InChIKey of N-(1H-indol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide?
The InChIKey is IXYQZABPZZREPI-QNGWXLTQSA-N. The full InChI is InChI=1S/C47H44N6O4/c1-31-11-13-35(14-12-31)53(36-15-16-41-33(24-36)17-18-48-41)47(55)40-29-52(42-10-6-5-9-38(40)42)43-26-45-44(56-30-57-45)25-39(43)46(54)51-27-34-8-4-3-7-32(34)23-37(51)28-50-21-19-49(2)20-22-50/h3-18,24-26,29,37,48H,19-23,27-28,30H2,1-2H3/t37-/m0/s1.
What are the key properties of N-(1H-indol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide?
N-(1H-indol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide has a molecular weight of 756.91 g/mol, XLogP of 7.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide is sourced from PubChem (CID 121362943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).