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

C44H45ClN6O3 — CID 112500224

IUPAC5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-ethyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide
SMILESCCn1cc(C(=O)N(c2ccc(O)cc2)c2ccc3c(ccn3C)c2)cc1-c1cc(Cl)ccc1C(=O)N1Cc2ccccc2C[C@H]1CN1CCN(C)CC1
InChIInChI=1S/C44H45ClN6O3/c1-4-49-27-33(43(53)51(35-10-13-38(52)14-11-35)36-12-16-41-31(24-36)17-18-47(41)3)25-42(49)40-26-34(45)9-15-39(40)44(54)50-28-32-8-6-5-7-30(32)23-37(50)29-48-21-19-46(2)20-22-48/h5-18,24-27,37,52H,4,19-23,28-29H2,1-3H3/t37-/m0/s1
InChIKeyVXISUEIJZBEBCW-QNGWXLTQSA-N
MW741.34 g/mol
LogP7.82
Rot. Bonds8

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

5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-ethyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide (PubChem CID 112500224) has the molecular formula C44H45ClN6O3 and a molecular weight of 741.34 g/mol. Its IUPAC name is 5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-ethyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-ethyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide
PubChem CID112500224
Molecular FormulaC44H45ClN6O3
Molecular Weight741.34 g/mol
Exact Mass740.32
IUPAC Name5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-ethyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide
SMILESCCn1cc(C(=O)N(c2ccc(O)cc2)c2ccc3c(ccn3C)c2)cc1-c1cc(Cl)ccc1C(=O)N1Cc2ccccc2C[C@H]1CN1CCN(C)CC1
InChIInChI=1S/C44H45ClN6O3/c1-4-49-27-33(43(53)51(35-10-13-38(52)14-11-35)36-12-16-41-31(24-36)17-18-47(41)3)25-42(49)40-26-34(45)9-15-39(40)44(54)50-28-32-8-6-5-7-30(32)23-37(50)29-48-21-19-46(2)20-22-48/h5-18,24-27,37,52H,4,19-23,28-29H2,1-3H3/t37-/m0/s1
InChIKeyVXISUEIJZBEBCW-QNGWXLTQSA-N
XLogP7.82
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.34
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-ethyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide?
The IUPAC name of 5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-ethyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide (CID 112500224) is 5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-ethyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-ethyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide?
The canonical SMILES for 5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-ethyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide is CCn1cc(C(=O)N(c2ccc(O)cc2)c2ccc3c(ccn3C)c2)cc1-c1cc(Cl)ccc1C(=O)N1Cc2ccccc2C[C@H]1CN1CCN(C)CC1.
What is the InChIKey of 5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-ethyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide?
The InChIKey is VXISUEIJZBEBCW-QNGWXLTQSA-N. The full InChI is InChI=1S/C44H45ClN6O3/c1-4-49-27-33(43(53)51(35-10-13-38(52)14-11-35)36-12-16-41-31(24-36)17-18-47(41)3)25-42(49)40-26-34(45)9-15-39(40)44(54)50-28-32-8-6-5-7-30(32)23-37(50)29-48-21-19-46(2)20-22-48/h5-18,24-27,37,52H,4,19-23,28-29H2,1-3H3/t37-/m0/s1.
What are the key properties of 5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-ethyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide?
5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-ethyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide has a molecular weight of 741.34 g/mol, XLogP of 7.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-ethyl-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 112500224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).