2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-[4-[6-chloro-2-methyl-9-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]piperazin-1-yl]ethanone

C39H45Cl2N7O — CID 143869908

IUPAC2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-[4-[6-chloro-2-methyl-9-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]piperazin-1-yl]ethanone
SMILESCc1ccc(CCCn2c3c(c4cc(Cl)ccc42)C(N2CCN(C(=O)Cn4c5c(c6cc(Cl)ccc64)CCN(C)C5)CC2)CN(C)C3)cn1
InChIInChI=1S/C39H45Cl2N7O/c1-26-6-7-27(21-42-26)5-4-13-47-34-11-9-29(41)20-32(34)39-36(23-44(3)24-37(39)47)45-15-17-46(18-16-45)38(49)25-48-33-10-8-28(40)19-31(33)30-12-14-43(2)22-35(30)48/h6-11,19-21,36H,4-5,12-18,22-25H2,1-3H3
InChIKeyYPJVHQJMOBDHDG-UHFFFAOYSA-N
MW698.74 g/mol
LogP6.56
Rot. Bonds7

About 2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-[4-[6-chloro-2-methyl-9-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]piperazin-1-yl]ethanone

2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-[4-[6-chloro-2-methyl-9-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]piperazin-1-yl]ethanone (PubChem CID 143869908) has the molecular formula C39H45Cl2N7O and a molecular weight of 698.74 g/mol. Its IUPAC name is 2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-[4-[6-chloro-2-methyl-9-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-[4-[6-chloro-2-methyl-9-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]piperazin-1-yl]ethanone
PubChem CID143869908
Molecular FormulaC39H45Cl2N7O
Molecular Weight698.74 g/mol
Exact Mass697.31
IUPAC Name2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-[4-[6-chloro-2-methyl-9-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]piperazin-1-yl]ethanone
SMILESCc1ccc(CCCn2c3c(c4cc(Cl)ccc42)C(N2CCN(C(=O)Cn4c5c(c6cc(Cl)ccc64)CCN(C)C5)CC2)CN(C)C3)cn1
InChIInChI=1S/C39H45Cl2N7O/c1-26-6-7-27(21-42-26)5-4-13-47-34-11-9-29(41)20-32(34)39-36(23-44(3)24-37(39)47)45-15-17-46(18-16-45)38(49)25-48-33-10-8-28(40)19-31(33)30-12-14-43(2)22-35(30)48/h6-11,19-21,36H,4-5,12-18,22-25H2,1-3H3
InChIKeyYPJVHQJMOBDHDG-UHFFFAOYSA-N
XLogP6.56
TPSA52.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.74
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-[4-[6-chloro-2-methyl-9-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-(2-{4-[5-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-3-methyl-imidazolidin-2-one
CID 15006464
5-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
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N-[1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide
CID 15253734
1-(2-{4-[5-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-3-isopropyl-imidazolidin-2-one
CID 15006465
9-{3-[4-(3-Chloro-phenyl)-piperazin-1-yl]-propyl}-2-(3-pyridin-3-yl-propyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 44268210
1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-2-(3-(4-(3-chlorophenyl)-1-piperazinyl)-1-oxopropyl)-1-(3-pyridinyl)-
CID 365607
N-[(2S)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide
CID 12096357
9-{3-[4-(3-Chloro-phenyl)-piperazin-1-yl]-propyl}-2-(2-pyridin-2-yl-ethyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 44268158
1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 46906359
1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 46906361
3-amino-1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride
CID 46906362
(S)-2-Amino-N-(1-((5-chloro-1H-indol-3-yl)methyl)piperidin-4-yl)-3-(1H-indol-3-yl)propanamide
CID 121424047

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-[4-[6-chloro-2-methyl-9-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-[4-[6-chloro-2-methyl-9-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]piperazin-1-yl]ethanone (CID 143869908) is 2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-[4-[6-chloro-2-methyl-9-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-[4-[6-chloro-2-methyl-9-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-[4-[6-chloro-2-methyl-9-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]piperazin-1-yl]ethanone is Cc1ccc(CCCn2c3c(c4cc(Cl)ccc42)C(N2CCN(C(=O)Cn4c5c(c6cc(Cl)ccc64)CCN(C)C5)CC2)CN(C)C3)cn1.
What is the InChIKey of 2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-[4-[6-chloro-2-methyl-9-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]piperazin-1-yl]ethanone?
The InChIKey is YPJVHQJMOBDHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45Cl2N7O/c1-26-6-7-27(21-42-26)5-4-13-47-34-11-9-29(41)20-32(34)39-36(23-44(3)24-37(39)47)45-15-17-46(18-16-45)38(49)25-48-33-10-8-28(40)19-31(33)30-12-14-43(2)22-35(30)48/h6-11,19-21,36H,4-5,12-18,22-25H2,1-3H3.
What are the key properties of 2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-[4-[6-chloro-2-methyl-9-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]piperazin-1-yl]ethanone?
2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-[4-[6-chloro-2-methyl-9-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]piperazin-1-yl]ethanone has a molecular weight of 698.74 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-[4-[6-chloro-2-methyl-9-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 143869908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).