1-[(1S,2S)-2-(5-isocyano-1H-indol-3-yl)cyclopentyl]-N,N-dimethylmethanamine

C17H21N3 — CID 58697553

IUPAC1-[(1S,2S)-2-(5-isocyano-1H-indol-3-yl)cyclopentyl]-N,N-dimethylmethanamine
SMILES[C-]#[N+]c1ccc2[nH]cc([C@H]3CCC[C@@H]3CN(C)C)c2c1
InChIInChI=1S/C17H21N3/c1-18-13-7-8-17-15(9-13)16(10-19-17)14-6-4-5-12(14)11-20(2)3/h7-10,12,14,19H,4-6,11H2,2-3H3/t12-,14+/m1/s1
InChIKeyJAHXAEBJKOKHQP-OCCSQVGLSA-N
MW267.38 g/mol
LogP4.16
Rot. Bonds3

About 1-[(1S,2S)-2-(5-isocyano-1H-indol-3-yl)cyclopentyl]-N,N-dimethylmethanamine

1-[(1S,2S)-2-(5-isocyano-1H-indol-3-yl)cyclopentyl]-N,N-dimethylmethanamine (PubChem CID 58697553) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 1-[(1S,2S)-2-(5-isocyano-1H-indol-3-yl)cyclopentyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(1S,2S)-2-(5-isocyano-1H-indol-3-yl)cyclopentyl]-N,N-dimethylmethanamine
PubChem CID58697553
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name1-[(1S,2S)-2-(5-isocyano-1H-indol-3-yl)cyclopentyl]-N,N-dimethylmethanamine
SMILES[C-]#[N+]c1ccc2[nH]cc([C@H]3CCC[C@@H]3CN(C)C)c2c1
InChIInChI=1S/C17H21N3/c1-18-13-7-8-17-15(9-13)16(10-19-17)14-6-4-5-12(14)11-20(2)3/h7-10,12,14,19H,4-6,11H2,2-3H3/t12-,14+/m1/s1
InChIKeyJAHXAEBJKOKHQP-OCCSQVGLSA-N
XLogP4.16
TPSA23.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]-N,N-dimethylmethanamine
CID 23518962
1-[(1R,2R)-2-(5-iodo-1H-indol-3-yl)cyclopentyl]-N,N-dimethylmethanamine
CID 86591648
5-isocyano-3-[2-(pyrrolidin-1-ylmethyl)cyclopropyl]-1H-indole
CID 23518993
N,N-diethyl-3-[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]propan-1-amine
CID 23519079
3-[(1S,2S)-2-(diethylaminomethyl)cyclopentyl]-1H-indole-5-carbonitrile
CID 10447238
N-ethyl-3-[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]propan-1-amine
CID 23519072
ethyl N-[2-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]ethyl]carbamate;methane
CID 158058751
propan-2-yl N-[3-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]propyl]carbamate
CID 23519015
N-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl]-3-phenylpropan-1-amine
CID 23519053
N-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 23519043
3-(5-isocyano-1H-indol-3-yl)pyrrolidine-2,5-dione
CID 123229041
N-ethyl-2-(5-isocyano-1H-indol-3-yl)-N-methylethanamine
CID 162773393

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-(5-isocyano-1H-indol-3-yl)cyclopentyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(1S,2S)-2-(5-isocyano-1H-indol-3-yl)cyclopentyl]-N,N-dimethylmethanamine (CID 58697553) is 1-[(1S,2S)-2-(5-isocyano-1H-indol-3-yl)cyclopentyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(1S,2S)-2-(5-isocyano-1H-indol-3-yl)cyclopentyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(1S,2S)-2-(5-isocyano-1H-indol-3-yl)cyclopentyl]-N,N-dimethylmethanamine is [C-]#[N+]c1ccc2[nH]cc([C@H]3CCC[C@@H]3CN(C)C)c2c1.
What is the InChIKey of 1-[(1S,2S)-2-(5-isocyano-1H-indol-3-yl)cyclopentyl]-N,N-dimethylmethanamine?
The InChIKey is JAHXAEBJKOKHQP-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H21N3/c1-18-13-7-8-17-15(9-13)16(10-19-17)14-6-4-5-12(14)11-20(2)3/h7-10,12,14,19H,4-6,11H2,2-3H3/t12-,14+/m1/s1.
What are the key properties of 1-[(1S,2S)-2-(5-isocyano-1H-indol-3-yl)cyclopentyl]-N,N-dimethylmethanamine?
1-[(1S,2S)-2-(5-isocyano-1H-indol-3-yl)cyclopentyl]-N,N-dimethylmethanamine has a molecular weight of 267.38 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-(5-isocyano-1H-indol-3-yl)cyclopentyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 58697553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).