2-[2-methyl-5-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile

C30H40N6 — CID 140939059

IUPAC2-[2-methyl-5-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
SMILESCc1ccc(N2CCC(NCCN3CCN(C(C)C)CC3)CC2)cc1-c1cc2cc(C#N)ccc2[nH]1
InChIInChI=1S/C30H40N6/c1-22(2)35-16-14-34(15-17-35)13-10-32-26-8-11-36(12-9-26)27-6-4-23(3)28(20-27)30-19-25-18-24(21-31)5-7-29(25)33-30/h4-7,18-20,22,26,32-33H,8-17H2,1-3H3
InChIKeySHWDUHXDNIGOOM-UHFFFAOYSA-N
MW484.69 g/mol
LogP4.60
Rot. Bonds7

About 2-[2-methyl-5-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile

2-[2-methyl-5-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile (PubChem CID 140939059) has the molecular formula C30H40N6 and a molecular weight of 484.69 g/mol. Its IUPAC name is 2-[2-methyl-5-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-methyl-5-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
PubChem CID140939059
Molecular FormulaC30H40N6
Molecular Weight484.69 g/mol
Exact Mass484.33
IUPAC Name2-[2-methyl-5-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
SMILESCc1ccc(N2CCC(NCCN3CCN(C(C)C)CC3)CC2)cc1-c1cc2cc(C#N)ccc2[nH]1
InChIInChI=1S/C30H40N6/c1-22(2)35-16-14-34(15-17-35)13-10-32-26-8-11-36(12-9-26)27-6-4-23(3)28(20-27)30-19-25-18-24(21-31)5-7-29(25)33-30/h4-7,18-20,22,26,32-33H,8-17H2,1-3H3
InChIKeySHWDUHXDNIGOOM-UHFFFAOYSA-N
XLogP4.60
TPSA61.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.69
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The IUPAC name of 2-[2-methyl-5-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile (CID 140939059) is 2-[2-methyl-5-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 2-[2-methyl-5-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 2-[2-methyl-5-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile is Cc1ccc(N2CCC(NCCN3CCN(C(C)C)CC3)CC2)cc1-c1cc2cc(C#N)ccc2[nH]1.
What is the InChIKey of 2-[2-methyl-5-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The InChIKey is SHWDUHXDNIGOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6/c1-22(2)35-16-14-34(15-17-35)13-10-32-26-8-11-36(12-9-26)27-6-4-23(3)28(20-27)30-19-25-18-24(21-31)5-7-29(25)33-30/h4-7,18-20,22,26,32-33H,8-17H2,1-3H3.
What are the key properties of 2-[2-methyl-5-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
2-[2-methyl-5-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile has a molecular weight of 484.69 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 140939059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).