(5-chloro-1H-indol-2-yl)-[4-[2-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]ethyl]piperazin-1-yl]methanone

C31H37ClN6O2 — CID 57397301

IUPAC(5-chloro-1H-indol-2-yl)-[4-[2-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]ethyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN(CCN(C)CCN2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)c2ccccn2)cc1
InChIInChI=1S/C31H37ClN6O2/c1-35(14-18-38(30-5-3-4-12-33-30)23-24-6-9-27(40-2)10-7-24)13-15-36-16-19-37(20-17-36)31(39)29-22-25-21-26(32)8-11-28(25)34-29/h3-12,21-22,34H,13-20,23H2,1-2H3
InChIKeyGZUNLKUPHLSRKX-UHFFFAOYSA-N
MW561.13 g/mol
LogP4.62
Rot. Bonds11

About (5-chloro-1H-indol-2-yl)-[4-[2-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]ethyl]piperazin-1-yl]methanone

(5-chloro-1H-indol-2-yl)-[4-[2-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]ethyl]piperazin-1-yl]methanone (PubChem CID 57397301) has the molecular formula C31H37ClN6O2 and a molecular weight of 561.13 g/mol. Its IUPAC name is (5-chloro-1H-indol-2-yl)-[4-[2-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-1H-indol-2-yl)-[4-[2-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]ethyl]piperazin-1-yl]methanone
PubChem CID57397301
Molecular FormulaC31H37ClN6O2
Molecular Weight561.13 g/mol
Exact Mass560.27
IUPAC Name(5-chloro-1H-indol-2-yl)-[4-[2-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]ethyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN(CCN(C)CCN2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)c2ccccn2)cc1
InChIInChI=1S/C31H37ClN6O2/c1-35(14-18-38(30-5-3-4-12-33-30)23-24-6-9-27(40-2)10-7-24)13-15-36-16-19-37(20-17-36)31(39)29-22-25-21-26(32)8-11-28(25)34-29/h3-12,21-22,34H,13-20,23H2,1-2H3
InChIKeyGZUNLKUPHLSRKX-UHFFFAOYSA-N
XLogP4.62
TPSA67.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.13
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-indol-2-yl)-[4-[2-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]ethyl]piperazin-1-yl]methanone?
The IUPAC name of (5-chloro-1H-indol-2-yl)-[4-[2-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]ethyl]piperazin-1-yl]methanone (CID 57397301) is (5-chloro-1H-indol-2-yl)-[4-[2-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-1H-indol-2-yl)-[4-[2-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]ethyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-1H-indol-2-yl)-[4-[2-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]ethyl]piperazin-1-yl]methanone is COc1ccc(CN(CCN(C)CCN2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)c2ccccn2)cc1.
What is the InChIKey of (5-chloro-1H-indol-2-yl)-[4-[2-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]ethyl]piperazin-1-yl]methanone?
The InChIKey is GZUNLKUPHLSRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN6O2/c1-35(14-18-38(30-5-3-4-12-33-30)23-24-6-9-27(40-2)10-7-24)13-15-36-16-19-37(20-17-36)31(39)29-22-25-21-26(32)8-11-28(25)34-29/h3-12,21-22,34H,13-20,23H2,1-2H3.
What are the key properties of (5-chloro-1H-indol-2-yl)-[4-[2-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]ethyl]piperazin-1-yl]methanone?
(5-chloro-1H-indol-2-yl)-[4-[2-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]ethyl]piperazin-1-yl]methanone has a molecular weight of 561.13 g/mol, XLogP of 4.62, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1H-indol-2-yl)-[4-[2-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 57397301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).