[2-[2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone

C30H35ClN4O2 — CID 77421341

IUPAC[2-[2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone
SMILESCOc1ccc2[nH]c(C(=O)N3CCCCC3CCN3CCC(c4c[nH]c5ccc(Cl)cc45)CC3)cc2c1
InChIInChI=1S/C30H35ClN4O2/c1-37-24-6-8-27-21(16-24)17-29(33-27)30(36)35-12-3-2-4-23(35)11-15-34-13-9-20(10-14-34)26-19-32-28-7-5-22(31)18-25(26)28/h5-8,16-20,23,32-33H,2-4,9-15H2,1H3
InChIKeyFJXRMOUIGWLWJC-UHFFFAOYSA-N
MW519.09 g/mol
LogP6.58
Rot. Bonds6

About [2-[2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone

[2-[2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone (PubChem CID 77421341) has the molecular formula C30H35ClN4O2 and a molecular weight of 519.09 g/mol. Its IUPAC name is [2-[2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[2-[2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone
PubChem CID77421341
Molecular FormulaC30H35ClN4O2
Molecular Weight519.09 g/mol
Exact Mass518.24
IUPAC Name[2-[2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone
SMILESCOc1ccc2[nH]c(C(=O)N3CCCCC3CCN3CCC(c4c[nH]c5ccc(Cl)cc45)CC3)cc2c1
InChIInChI=1S/C30H35ClN4O2/c1-37-24-6-8-27-21(16-24)17-29(33-27)30(36)35-12-3-2-4-23(35)11-15-34-13-9-20(10-14-34)26-19-32-28-7-5-22(31)18-25(26)28/h5-8,16-20,23,32-33H,2-4,9-15H2,1H3
InChIKeyFJXRMOUIGWLWJC-UHFFFAOYSA-N
XLogP6.58
TPSA64.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.09
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-Pyridyl)indomethacin Amide
CID 4434869
4-amino-N-((S)-1-(((S)-3-(4-chlorophenyl)-1-(((S)-1-((2-(5-methoxy-1H-indol-3-yl)ethyl)amino)-1-oxo-3-(pyridin-4-yl)propan-2-yl)amino)-1-oxopropan-2-yl)amino)-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl)butanamide
CID 122661600
[8-(chloromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5-methoxy-1H-indol-2-yl)methanone
CID 10177779
(6S)-6-benzyl-1-(1H-indol-6-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600573
Indomethacin-amide derivative, 20
CID 4295
Indomethacin-amide derivative, 14
CID 4963667
Indomethacin-amide derivative, 15
CID 42618094
Indomethacin-amide derivative, 19
CID 42618095
Indomethacin-amide derivative, 18
CID 42618096
Isa-2011B
CID 49853637
4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide
CID 122661597
(+-)-1,2,8,8a-Tetrahydro-2-((5-methoxy-1H-indol-2-yl)carbonyl)-7-methylcyclopropa(c)pyrrolo(3,2-e)indol-4(5H)-one
CID 149697

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone?
The IUPAC name of [2-[2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone (CID 77421341) is [2-[2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone.
What is the SMILES notation for [2-[2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone?
The canonical SMILES for [2-[2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone is COc1ccc2[nH]c(C(=O)N3CCCCC3CCN3CCC(c4c[nH]c5ccc(Cl)cc45)CC3)cc2c1.
What is the InChIKey of [2-[2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone?
The InChIKey is FJXRMOUIGWLWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O2/c1-37-24-6-8-27-21(16-24)17-29(33-27)30(36)35-12-3-2-4-23(35)11-15-34-13-9-20(10-14-34)26-19-32-28-7-5-22(31)18-25(26)28/h5-8,16-20,23,32-33H,2-4,9-15H2,1H3.
What are the key properties of [2-[2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone?
[2-[2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone has a molecular weight of 519.09 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone is sourced from PubChem (CID 77421341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).