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

C44H39ClFN5O5 — CID 121362855

About N-(3-chloro-4-fluorophenyl)-N-(4-hydroxyphenyl)-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-(3-chloro-4-fluorophenyl)-N-(4-hydroxyphenyl)-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 121362855) has the molecular formula C44H39ClFN5O5 and a molecular weight of 772.28 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N-(4-hydroxyphenyl)-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 Name: N-(3-chloro-4-fluorophenyl)-N-(4-hydroxyphenyl)-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: 121362855
• Molecular Formula: C44H39ClFN5O5
• Molecular Weight: 772.28 g/mol
• Exact Mass: 771.26
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide
• SMILES: CN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc3c(cc2-n2cc(C(=O)N(c4ccc(O)cc4)c4ccc(F)c(Cl)c4)c4ccccc42)OCO3)CC1
• InChI: InChI=1S/C44H39ClFN5O5/c1-47-16-18-48(19-17-47)25-32-20-28-6-2-3-7-29(28)24-49(32)43(53)35-22-41-42(56-27-55-41)23-40(35)50-26-36(34-8-4-5-9-39(34)50)44(54)51(30-10-13-33(52)14-11-30)31-12-15-38(46)37(45)21-31/h2-15,21-23,26,32,52H,16-20,24-25,27H2,1H3/t32-/m0/s1
• InChIKey: RKPAIKBGKNUHDC-YTTGMZPUSA-N
• XLogP: 7.65
• TPSA: 90.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.28
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N-(4-hydroxyphenyl)-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-(3-chloro-4-fluorophenyl)-N-(4-hydroxyphenyl)-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 121362855) is N-(3-chloro-4-fluorophenyl)-N-(4-hydroxyphenyl)-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-(3-chloro-4-fluorophenyl)-N-(4-hydroxyphenyl)-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-(3-chloro-4-fluorophenyl)-N-(4-hydroxyphenyl)-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 CN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc3c(cc2-n2cc(C(=O)N(c4ccc(O)cc4)c4ccc(F)c(Cl)c4)c4ccccc42)OCO3)CC1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N-(4-hydroxyphenyl)-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 RKPAIKBGKNUHDC-YTTGMZPUSA-N. The full InChI is InChI=1S/C44H39ClFN5O5/c1-47-16-18-48(19-17-47)25-32-20-28-6-2-3-7-29(28)24-49(32)43(53)35-22-41-42(56-27-55-41)23-40(35)50-26-36(34-8-4-5-9-39(34)50)44(54)51(30-10-13-33(52)14-11-30)31-12-15-38(46)37(45)21-31/h2-15,21-23,26,32,52H,16-20,24-25,27H2,1H3/t32-/m0/s1.

What are the key properties of N-(3-chloro-4-fluorophenyl)-N-(4-hydroxyphenyl)-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-(3-chloro-4-fluorophenyl)-N-(4-hydroxyphenyl)-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 772.28 g/mol, XLogP of 7.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-N-(4-hydroxyphenyl)-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 121362855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).