[6-methoxy-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C30H34N4O5 — CID 45266998

IUPAC[6-methoxy-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(CCN3CCN(c4ccccn4)CC3)c2c1
InChIInChI=1S/C30H34N4O5/c1-36-22-8-9-23-24(29(35)21-17-26(37-2)30(39-4)27(18-21)38-3)20-34(25(23)19-22)16-13-32-11-14-33(15-12-32)28-7-5-6-10-31-28/h5-10,17-20H,11-16H2,1-4H3
InChIKeyRXUYCWPAECQTMQ-UHFFFAOYSA-N
MW530.63 g/mol
LogP4.12
Rot. Bonds10

About [6-methoxy-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[6-methoxy-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 45266998) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is [6-methoxy-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[6-methoxy-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID45266998
Molecular FormulaC30H34N4O5
Molecular Weight530.63 g/mol
Exact Mass530.25
IUPAC Name[6-methoxy-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(CCN3CCN(c4ccccn4)CC3)c2c1
InChIInChI=1S/C30H34N4O5/c1-36-22-8-9-23-24(29(35)21-17-26(37-2)30(39-4)27(18-21)38-3)20-34(25(23)19-22)16-13-32-11-14-33(15-12-32)28-7-5-6-10-31-28/h5-10,17-20H,11-16H2,1-4H3
InChIKeyRXUYCWPAECQTMQ-UHFFFAOYSA-N
XLogP4.12
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-methoxy-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [6-methoxy-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 45266998) is [6-methoxy-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [6-methoxy-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [6-methoxy-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(CCN3CCN(c4ccccn4)CC3)c2c1.
What is the InChIKey of [6-methoxy-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is RXUYCWPAECQTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-36-22-8-9-23-24(29(35)21-17-26(37-2)30(39-4)27(18-21)38-3)20-34(25(23)19-22)16-13-32-11-14-33(15-12-32)28-7-5-6-10-31-28/h5-10,17-20H,11-16H2,1-4H3.
What are the key properties of [6-methoxy-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[6-methoxy-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 530.63 g/mol, XLogP of 4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 45266998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).