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

C28H30ClN5O2 — CID 57390224

IUPAC(5-chloro-1H-indol-2-yl)-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN(CCN2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)c2ccccn2)cc1
InChIInChI=1S/C28H30ClN5O2/c1-36-24-8-5-21(6-9-24)20-34(27-4-2-3-11-30-27)17-14-32-12-15-33(16-13-32)28(35)26-19-22-18-23(29)7-10-25(22)31-26/h2-11,18-19,31H,12-17,20H2,1H3
InChIKeyBWBDWEIXBARWJD-UHFFFAOYSA-N
MW504.03 g/mol
LogP4.69
Rot. Bonds8

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

(5-chloro-1H-indol-2-yl)-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone (PubChem CID 57390224) has the molecular formula C28H30ClN5O2 and a molecular weight of 504.03 g/mol. Its IUPAC name is (5-chloro-1H-indol-2-yl)-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-1H-indol-2-yl)-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone
PubChem CID57390224
Molecular FormulaC28H30ClN5O2
Molecular Weight504.03 g/mol
Exact Mass503.21
IUPAC Name(5-chloro-1H-indol-2-yl)-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN(CCN2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)c2ccccn2)cc1
InChIInChI=1S/C28H30ClN5O2/c1-36-24-8-5-21(6-9-24)20-34(27-4-2-3-11-30-27)17-14-32-12-15-33(16-13-32)28(35)26-19-22-18-23(29)7-10-25(22)31-26/h2-11,18-19,31H,12-17,20H2,1H3
InChIKeyBWBDWEIXBARWJD-UHFFFAOYSA-N
XLogP4.69
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.03
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-indol-2-yl)-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone?
The IUPAC name of (5-chloro-1H-indol-2-yl)-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone (CID 57390224) is (5-chloro-1H-indol-2-yl)-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-1H-indol-2-yl)-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-1H-indol-2-yl)-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone is COc1ccc(CN(CCN2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)c2ccccn2)cc1.
What is the InChIKey of (5-chloro-1H-indol-2-yl)-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone?
The InChIKey is BWBDWEIXBARWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O2/c1-36-24-8-5-21(6-9-24)20-34(27-4-2-3-11-30-27)17-14-32-12-15-33(16-13-32)28(35)26-19-22-18-23(29)7-10-25(22)31-26/h2-11,18-19,31H,12-17,20H2,1H3.
What are the key properties of (5-chloro-1H-indol-2-yl)-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone?
(5-chloro-1H-indol-2-yl)-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone has a molecular weight of 504.03 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1H-indol-2-yl)-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 57390224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).