1-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-ylamino)acetyl]pyrrolidine-2-carbonitrile

C20H24N4O — CID 143027583

IUPAC1-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-ylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)CNC1CCc2[nH]c3ccccc3c2CC1
InChIInChI=1S/C20H24N4O/c21-12-15-4-3-11-24(15)20(25)13-22-14-7-9-17-16-5-1-2-6-18(16)23-19(17)10-8-14/h1-2,5-6,14-15,22-23H,3-4,7-11,13H2
InChIKeyXNFRSMKRZGIYMH-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.52
Rot. Bonds3

About 1-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-ylamino)acetyl]pyrrolidine-2-carbonitrile

1-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-ylamino)acetyl]pyrrolidine-2-carbonitrile (PubChem CID 143027583) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-ylamino)acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-ylamino)acetyl]pyrrolidine-2-carbonitrile
PubChem CID143027583
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name1-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-ylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)CNC1CCc2[nH]c3ccccc3c2CC1
InChIInChI=1S/C20H24N4O/c21-12-15-4-3-11-24(15)20(25)13-22-14-7-9-17-16-5-1-2-6-18(16)23-19(17)10-8-14/h1-2,5-6,14-15,22-23H,3-4,7-11,13H2
InChIKeyXNFRSMKRZGIYMH-UHFFFAOYSA-N
XLogP2.52
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 11738789
N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]benzenesulfonamide;hydrochloride
CID 70120599
(2S)-1-[2-(spiro[3.5]nonan-7-ylamino)acetyl]pyrrolidine-2-carbonitrile
CID 69315297
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
N-[[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]benzamide
CID 11667534
(2S)-1-[2-[[(1R,3S)-3-(1,3-dihydroisoindol-2-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 11588381
4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-di(propan-2-yl)piperidine-1-carboxamide
CID 70020534
1-[2-[[3-(phenylsulfanylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 21109971
1-[[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]cyclopentyl]methyl]pyrrole-2-carbonitrile
CID 18453339
pyrrolidin-1-yl(2,3,4,9-tetrahydro-1H-carbazol-3-yl)methanone
CID 113203529
2,3,4,9-tetrahydro-1H-carbazol-2-ylcarbamic acid
CID 20529231
1-[[(1S,3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-3-phenylurea
CID 11717646

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-ylamino)acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-ylamino)acetyl]pyrrolidine-2-carbonitrile (CID 143027583) is 1-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-ylamino)acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-ylamino)acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-ylamino)acetyl]pyrrolidine-2-carbonitrile is N#CC1CCCN1C(=O)CNC1CCc2[nH]c3ccccc3c2CC1.
What is the InChIKey of 1-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-ylamino)acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is XNFRSMKRZGIYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c21-12-15-4-3-11-24(15)20(25)13-22-14-7-9-17-16-5-1-2-6-18(16)23-19(17)10-8-14/h1-2,5-6,14-15,22-23H,3-4,7-11,13H2.
What are the key properties of 1-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-ylamino)acetyl]pyrrolidine-2-carbonitrile?
1-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-ylamino)acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 336.44 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-ylamino)acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 143027583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).