N-[[1-ethyl-2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]indol-6-yl]methyl]nitrous amide

C25H30N4O2 — CID 70109025

IUPACN-[[1-ethyl-2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]indol-6-yl]methyl]nitrous amide
SMILESCCn1c(CC[C@@H]2CCCN2C(=O)Cc2ccccc2)cc2ccc(CNN=O)cc21
InChIInChI=1S/C25H30N4O2/c1-2-28-23(17-21-11-10-20(15-24(21)28)18-26-27-31)13-12-22-9-6-14-29(22)25(30)16-19-7-4-3-5-8-19/h3-5,7-8,10-11,15,17,22H,2,6,9,12-14,16,18H2,1H3,(H,26,31)/t22-/m0/s1
InChIKeyMMJNYOKKZKIUMT-QFIPXVFZSA-N
MW418.54 g/mol
LogP4.60
Rot. Bonds9

About N-[[1-ethyl-2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]indol-6-yl]methyl]nitrous amide

N-[[1-ethyl-2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]indol-6-yl]methyl]nitrous amide (PubChem CID 70109025) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[[1-ethyl-2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]indol-6-yl]methyl]nitrous amide.

Molecular Properties

Compound NameN-[[1-ethyl-2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]indol-6-yl]methyl]nitrous amide
PubChem CID70109025
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC NameN-[[1-ethyl-2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]indol-6-yl]methyl]nitrous amide
SMILESCCn1c(CC[C@@H]2CCCN2C(=O)Cc2ccccc2)cc2ccc(CNN=O)cc21
InChIInChI=1S/C25H30N4O2/c1-2-28-23(17-21-11-10-20(15-24(21)28)18-26-27-31)13-12-22-9-6-14-29(22)25(30)16-19-7-4-3-5-8-19/h3-5,7-8,10-11,15,17,22H,2,6,9,12-14,16,18H2,1H3,(H,26,31)/t22-/m0/s1
InChIKeyMMJNYOKKZKIUMT-QFIPXVFZSA-N
XLogP4.60
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2S)-1-[2-(3-chlorophenyl)acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
CID 54280194
1-ethyl-2-[2-[(2S)-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]ethyl]indole-6-carboximidamide
CID 70106935
2-[2-[(2S)-1-(2-cyclopentylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile
CID 20640434
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-phenylethanone
CID 62469494
2-[2-[1-(2-cyclopentyl-2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile
CID 70108714
2-amino-1-[2-(2-phenylethyl)pyrrolidin-1-yl]ethanone
CID 83630061
2-[2-[1-(2-cyclopentyl-2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
CID 21251575
[(2S)-2-[2-(1-ethylindol-2-yl)ethyl]piperidin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 140994893
2-[2-[(2S)-1-[2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile
CID 11281981
butyl (2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carboxylate
CID 142674548
ethyl 4-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-3-(cyclopropylamino)-4-oxobutanoate
CID 20640465
1-[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 155881570

Frequently Asked Questions

What is the IUPAC name of N-[[1-ethyl-2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]indol-6-yl]methyl]nitrous amide?
The IUPAC name of N-[[1-ethyl-2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]indol-6-yl]methyl]nitrous amide (CID 70109025) is N-[[1-ethyl-2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]indol-6-yl]methyl]nitrous amide.
What is the SMILES notation for N-[[1-ethyl-2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]indol-6-yl]methyl]nitrous amide?
The canonical SMILES for N-[[1-ethyl-2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]indol-6-yl]methyl]nitrous amide is CCn1c(CC[C@@H]2CCCN2C(=O)Cc2ccccc2)cc2ccc(CNN=O)cc21.
What is the InChIKey of N-[[1-ethyl-2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]indol-6-yl]methyl]nitrous amide?
The InChIKey is MMJNYOKKZKIUMT-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-2-28-23(17-21-11-10-20(15-24(21)28)18-26-27-31)13-12-22-9-6-14-29(22)25(30)16-19-7-4-3-5-8-19/h3-5,7-8,10-11,15,17,22H,2,6,9,12-14,16,18H2,1H3,(H,26,31)/t22-/m0/s1.
What are the key properties of N-[[1-ethyl-2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]indol-6-yl]methyl]nitrous amide?
N-[[1-ethyl-2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]indol-6-yl]methyl]nitrous amide has a molecular weight of 418.54 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-ethyl-2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]indol-6-yl]methyl]nitrous amide is sourced from PubChem (CID 70109025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).