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

C46H42ClFN6O3 — CID 121362973

IUPAC1-[5-chloro-4-fluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)indole-3-carboxamide
SMILESCN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc(F)c(Cl)cc2-n2cc(C(=O)N(c3ccc(O)cc3)c3ccc4c(ccn4C)c3)c3ccccc32)CC1
InChIInChI=1S/C46H42ClFN6O3/c1-49-19-21-51(22-20-49)28-35-23-30-7-3-4-8-32(30)27-52(35)45(56)38-25-41(48)40(47)26-44(38)53-29-39(37-9-5-6-10-43(37)53)46(57)54(33-11-14-36(55)15-12-33)34-13-16-42-31(24-34)17-18-50(42)2/h3-18,24-26,29,35,55H,19-23,27-28H2,1-2H3/t35-/m0/s1
InChIKeyBXLKUGVPWBWELE-DHUJRADRSA-N
MW781.33 g/mol
LogP8.41
Rot. Bonds7

About 1-[5-chloro-4-fluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)indole-3-carboxamide

1-[5-chloro-4-fluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)indole-3-carboxamide (PubChem CID 121362973) has the molecular formula C46H42ClFN6O3 and a molecular weight of 781.33 g/mol. Its IUPAC name is 1-[5-chloro-4-fluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)indole-3-carboxamide.

Molecular Properties

Compound Name1-[5-chloro-4-fluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)indole-3-carboxamide
PubChem CID121362973
Molecular FormulaC46H42ClFN6O3
Molecular Weight781.33 g/mol
Exact Mass780.30
IUPAC Name1-[5-chloro-4-fluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)indole-3-carboxamide
SMILESCN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc(F)c(Cl)cc2-n2cc(C(=O)N(c3ccc(O)cc3)c3ccc4c(ccn4C)c3)c3ccccc32)CC1
InChIInChI=1S/C46H42ClFN6O3/c1-49-19-21-51(22-20-49)28-35-23-30-7-3-4-8-32(30)27-52(35)45(56)38-25-41(48)40(47)26-44(38)53-29-39(37-9-5-6-10-43(37)53)46(57)54(33-11-14-36(55)15-12-33)34-13-16-42-31(24-34)17-18-50(42)2/h3-18,24-26,29,35,55H,19-23,27-28H2,1-2H3/t35-/m0/s1
InChIKeyBXLKUGVPWBWELE-DHUJRADRSA-N
XLogP8.41
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.33
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-chloro-4-fluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)indole-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-fluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)indole-3-carboxamide?
The IUPAC name of 1-[5-chloro-4-fluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)indole-3-carboxamide (CID 121362973) is 1-[5-chloro-4-fluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)indole-3-carboxamide.
What is the SMILES notation for 1-[5-chloro-4-fluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)indole-3-carboxamide?
The canonical SMILES for 1-[5-chloro-4-fluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)indole-3-carboxamide is CN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc(F)c(Cl)cc2-n2cc(C(=O)N(c3ccc(O)cc3)c3ccc4c(ccn4C)c3)c3ccccc32)CC1.
What is the InChIKey of 1-[5-chloro-4-fluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)indole-3-carboxamide?
The InChIKey is BXLKUGVPWBWELE-DHUJRADRSA-N. The full InChI is InChI=1S/C46H42ClFN6O3/c1-49-19-21-51(22-20-49)28-35-23-30-7-3-4-8-32(30)27-52(35)45(56)38-25-41(48)40(47)26-44(38)53-29-39(37-9-5-6-10-43(37)53)46(57)54(33-11-14-36(55)15-12-33)34-13-16-42-31(24-34)17-18-50(42)2/h3-18,24-26,29,35,55H,19-23,27-28H2,1-2H3/t35-/m0/s1.
What are the key properties of 1-[5-chloro-4-fluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)indole-3-carboxamide?
1-[5-chloro-4-fluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)indole-3-carboxamide has a molecular weight of 781.33 g/mol, XLogP of 8.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-fluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)indole-3-carboxamide is sourced from PubChem (CID 121362973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).