1-methyl-2-[2-[(2S)-1-(naphthalen-2-ylmethyl)pyrrolidin-2-yl]ethyl]indole-6-carbonitrile

C27H27N3 — CID 70092832

IUPAC1-methyl-2-[2-[(2S)-1-(naphthalen-2-ylmethyl)pyrrolidin-2-yl]ethyl]indole-6-carbonitrile
SMILESCn1c(CC[C@@H]2CCCN2Cc2ccc3ccccc3c2)cc2ccc(C#N)cc21
InChIInChI=1S/C27H27N3/c1-29-26(17-24-11-8-20(18-28)16-27(24)29)13-12-25-7-4-14-30(25)19-21-9-10-22-5-2-3-6-23(22)15-21/h2-3,5-6,8-11,15-17,25H,4,7,12-14,19H2,1H3/t25-/m0/s1
InChIKeyOHJKXWAHIFKLRE-VWLOTQADSA-N
MW393.53 g/mol
LogP5.80
Rot. Bonds5

About 1-methyl-2-[2-[(2S)-1-(naphthalen-2-ylmethyl)pyrrolidin-2-yl]ethyl]indole-6-carbonitrile

1-methyl-2-[2-[(2S)-1-(naphthalen-2-ylmethyl)pyrrolidin-2-yl]ethyl]indole-6-carbonitrile (PubChem CID 70092832) has the molecular formula C27H27N3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-methyl-2-[2-[(2S)-1-(naphthalen-2-ylmethyl)pyrrolidin-2-yl]ethyl]indole-6-carbonitrile.

Molecular Properties

Compound Name1-methyl-2-[2-[(2S)-1-(naphthalen-2-ylmethyl)pyrrolidin-2-yl]ethyl]indole-6-carbonitrile
PubChem CID70092832
Molecular FormulaC27H27N3
Molecular Weight393.53 g/mol
Exact Mass393.22
IUPAC Name1-methyl-2-[2-[(2S)-1-(naphthalen-2-ylmethyl)pyrrolidin-2-yl]ethyl]indole-6-carbonitrile
SMILESCn1c(CC[C@@H]2CCCN2Cc2ccc3ccccc3c2)cc2ccc(C#N)cc21
InChIInChI=1S/C27H27N3/c1-29-26(17-24-11-8-20(18-28)16-27(24)29)13-12-25-7-4-14-30(25)19-21-9-10-22-5-2-3-6-23(22)15-21/h2-3,5-6,8-11,15-17,25H,4,7,12-14,19H2,1H3/t25-/m0/s1
InChIKeyOHJKXWAHIFKLRE-VWLOTQADSA-N
XLogP5.80
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-[(2S)-1-(naphthalen-2-ylmethyl)pyrrolidin-2-yl]ethyl]indole-6-carbonitrile?
The IUPAC name of 1-methyl-2-[2-[(2S)-1-(naphthalen-2-ylmethyl)pyrrolidin-2-yl]ethyl]indole-6-carbonitrile (CID 70092832) is 1-methyl-2-[2-[(2S)-1-(naphthalen-2-ylmethyl)pyrrolidin-2-yl]ethyl]indole-6-carbonitrile.
What is the SMILES notation for 1-methyl-2-[2-[(2S)-1-(naphthalen-2-ylmethyl)pyrrolidin-2-yl]ethyl]indole-6-carbonitrile?
The canonical SMILES for 1-methyl-2-[2-[(2S)-1-(naphthalen-2-ylmethyl)pyrrolidin-2-yl]ethyl]indole-6-carbonitrile is Cn1c(CC[C@@H]2CCCN2Cc2ccc3ccccc3c2)cc2ccc(C#N)cc21.
What is the InChIKey of 1-methyl-2-[2-[(2S)-1-(naphthalen-2-ylmethyl)pyrrolidin-2-yl]ethyl]indole-6-carbonitrile?
The InChIKey is OHJKXWAHIFKLRE-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27N3/c1-29-26(17-24-11-8-20(18-28)16-27(24)29)13-12-25-7-4-14-30(25)19-21-9-10-22-5-2-3-6-23(22)15-21/h2-3,5-6,8-11,15-17,25H,4,7,12-14,19H2,1H3/t25-/m0/s1.
What are the key properties of 1-methyl-2-[2-[(2S)-1-(naphthalen-2-ylmethyl)pyrrolidin-2-yl]ethyl]indole-6-carbonitrile?
1-methyl-2-[2-[(2S)-1-(naphthalen-2-ylmethyl)pyrrolidin-2-yl]ethyl]indole-6-carbonitrile has a molecular weight of 393.53 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-[(2S)-1-(naphthalen-2-ylmethyl)pyrrolidin-2-yl]ethyl]indole-6-carbonitrile is sourced from PubChem (CID 70092832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).