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

C28H31N5O2 — CID 57402471

IUPAC1H-indol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN(CCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c2ccccn2)cc1
InChIInChI=1S/C28H31N5O2/c1-35-24-11-9-22(10-12-24)21-33(27-8-4-5-13-29-27)19-16-31-14-17-32(18-15-31)28(34)26-20-23-6-2-3-7-25(23)30-26/h2-13,20,30H,14-19,21H2,1H3
InChIKeyLAKQJOXTAMPPOO-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.04
Rot. Bonds8

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

1H-indol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone (PubChem CID 57402471) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1H-indol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1H-indol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone
PubChem CID57402471
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name1H-indol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN(CCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c2ccccn2)cc1
InChIInChI=1S/C28H31N5O2/c1-35-24-11-9-22(10-12-24)21-33(27-8-4-5-13-29-27)19-16-31-14-17-32(18-15-31)28(34)26-20-23-6-2-3-7-25(23)30-26/h2-13,20,30H,14-19,21H2,1H3
InChIKeyLAKQJOXTAMPPOO-UHFFFAOYSA-N
XLogP4.04
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1H-indol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone?
The IUPAC name of 1H-indol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone (CID 57402471) is 1H-indol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1H-indol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone?
The canonical SMILES for 1H-indol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone is COc1ccc(CN(CCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c2ccccn2)cc1.
What is the InChIKey of 1H-indol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone?
The InChIKey is LAKQJOXTAMPPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-35-24-11-9-22(10-12-24)21-33(27-8-4-5-13-29-27)19-16-31-14-17-32(18-15-31)28(34)26-20-23-6-2-3-7-25(23)30-26/h2-13,20,30H,14-19,21H2,1H3.
What are the key properties of 1H-indol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone?
1H-indol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone has a molecular weight of 469.59 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-2-yl-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 57402471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).