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

C46H41ClN6O5 — CID 121362956

IUPACN-(3-chloro-4-hydroxyphenyl)-N-(1H-indol-5-yl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide
SMILESCN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc3c(cc2-n2cc(C(=O)N(c4ccc(O)c(Cl)c4)c4ccc5[nH]ccc5c4)c4ccccc42)OCO3)CC1
InChIInChI=1S/C46H41ClN6O5/c1-49-16-18-50(19-17-49)26-34-20-29-6-2-3-7-31(29)25-51(34)45(55)36-23-43-44(58-28-57-43)24-41(36)52-27-37(35-8-4-5-9-40(35)52)46(56)53(33-11-13-42(54)38(47)22-33)32-10-12-39-30(21-32)14-15-48-39/h2-15,21-24,27,34,48,54H,16-20,25-26,28H2,1H3/t34-/m0/s1
InChIKeyNPBKNINMBSHDBK-UMSFTDKQSA-N
MW793.32 g/mol
LogP7.99
Rot. Bonds7

About N-(3-chloro-4-hydroxyphenyl)-N-(1H-indol-5-yl)-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-hydroxyphenyl)-N-(1H-indol-5-yl)-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 121362956) has the molecular formula C46H41ClN6O5 and a molecular weight of 793.32 g/mol. Its IUPAC name is N-(3-chloro-4-hydroxyphenyl)-N-(1H-indol-5-yl)-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-(3-chloro-4-hydroxyphenyl)-N-(1H-indol-5-yl)-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 CID121362956
Molecular FormulaC46H41ClN6O5
Molecular Weight793.32 g/mol
Exact Mass792.28
IUPAC NameN-(3-chloro-4-hydroxyphenyl)-N-(1H-indol-5-yl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide
SMILESCN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc3c(cc2-n2cc(C(=O)N(c4ccc(O)c(Cl)c4)c4ccc5[nH]ccc5c4)c4ccccc42)OCO3)CC1
InChIInChI=1S/C46H41ClN6O5/c1-49-16-18-50(19-17-49)26-34-20-29-6-2-3-7-31(29)25-51(34)45(55)36-23-43-44(58-28-57-43)24-41(36)52-27-37(35-8-4-5-9-40(35)52)46(56)53(33-11-13-42(54)38(47)22-33)32-10-12-39-30(21-32)14-15-48-39/h2-15,21-24,27,34,48,54H,16-20,25-26,28H2,1H3/t34-/m0/s1
InChIKeyNPBKNINMBSHDBK-UMSFTDKQSA-N
XLogP7.99
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.32
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(3-chloro-4-hydroxyphenyl)-N-(1H-indol-5-yl)-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-(3-chloro-4-hydroxyphenyl)-N-(1H-indol-5-yl)-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-hydroxyphenyl)-N-(1H-indol-5-yl)-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 121362956) is N-(3-chloro-4-hydroxyphenyl)-N-(1H-indol-5-yl)-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-hydroxyphenyl)-N-(1H-indol-5-yl)-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-hydroxyphenyl)-N-(1H-indol-5-yl)-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)c(Cl)c4)c4ccc5[nH]ccc5c4)c4ccccc42)OCO3)CC1.
What is the InChIKey of N-(3-chloro-4-hydroxyphenyl)-N-(1H-indol-5-yl)-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 NPBKNINMBSHDBK-UMSFTDKQSA-N. The full InChI is InChI=1S/C46H41ClN6O5/c1-49-16-18-50(19-17-49)26-34-20-29-6-2-3-7-31(29)25-51(34)45(55)36-23-43-44(58-28-57-43)24-41(36)52-27-37(35-8-4-5-9-40(35)52)46(56)53(33-11-13-42(54)38(47)22-33)32-10-12-39-30(21-32)14-15-48-39/h2-15,21-24,27,34,48,54H,16-20,25-26,28H2,1H3/t34-/m0/s1.
What are the key properties of N-(3-chloro-4-hydroxyphenyl)-N-(1H-indol-5-yl)-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-hydroxyphenyl)-N-(1H-indol-5-yl)-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 793.32 g/mol, XLogP of 7.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-hydroxyphenyl)-N-(1H-indol-5-yl)-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 121362956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).