2-[2-[(2S)-1-[2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile

C25H33N5O2 — CID 11281981

IUPAC2-[2-[(2S)-1-[2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile
SMILESCCn1c(CC[C@@H]2CCCN2C(=O)CN2CCCC[C@H](N)C2=O)cc2ccc(C#N)cc21
InChIInChI=1S/C25H33N5O2/c1-2-29-21(15-19-9-8-18(16-26)14-23(19)29)11-10-20-6-5-13-30(20)24(31)17-28-12-4-3-7-22(27)25(28)32/h8-9,14-15,20,22H,2-7,10-13,17,27H2,1H3/t20-,22-/m0/s1
InChIKeyKPWFGKYGYSYZAE-UNMCSNQZSA-N
MW435.57 g/mol
LogP2.80
Rot. Bonds6

About 2-[2-[(2S)-1-[2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile

2-[2-[(2S)-1-[2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile (PubChem CID 11281981) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[2-[(2S)-1-[2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile.

Molecular Properties

Compound Name2-[2-[(2S)-1-[2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile
PubChem CID11281981
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name2-[2-[(2S)-1-[2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile
SMILESCCn1c(CC[C@@H]2CCCN2C(=O)CN2CCCC[C@H](N)C2=O)cc2ccc(C#N)cc21
InChIInChI=1S/C25H33N5O2/c1-2-29-21(15-19-9-8-18(16-26)14-23(19)29)11-10-20-6-5-13-30(20)24(31)17-28-12-4-3-7-22(27)25(28)32/h8-9,14-15,20,22H,2-7,10-13,17,27H2,1H3/t20-,22-/m0/s1
InChIKeyKPWFGKYGYSYZAE-UNMCSNQZSA-N
XLogP2.80
TPSA95.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-1-[2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile?
The IUPAC name of 2-[2-[(2S)-1-[2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile (CID 11281981) is 2-[2-[(2S)-1-[2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile.
What is the SMILES notation for 2-[2-[(2S)-1-[2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile?
The canonical SMILES for 2-[2-[(2S)-1-[2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile is CCn1c(CC[C@@H]2CCCN2C(=O)CN2CCCC[C@H](N)C2=O)cc2ccc(C#N)cc21.
What is the InChIKey of 2-[2-[(2S)-1-[2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile?
The InChIKey is KPWFGKYGYSYZAE-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-2-29-21(15-19-9-8-18(16-26)14-23(19)29)11-10-20-6-5-13-30(20)24(31)17-28-12-4-3-7-22(27)25(28)32/h8-9,14-15,20,22H,2-7,10-13,17,27H2,1H3/t20-,22-/m0/s1.
What are the key properties of 2-[2-[(2S)-1-[2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile?
2-[2-[(2S)-1-[2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile has a molecular weight of 435.57 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-1-[2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile is sourced from PubChem (CID 11281981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).