2-(7-ethynyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylic acid

C18H17N3O2 — CID 123855933

IUPAC2-(7-ethynyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylic acid
SMILESC#Cc1ccc2c(c1)CCc1[nH]c(C3CCCN3C(=O)O)nc1-2
InChIInChI=1S/C18H17N3O2/c1-2-11-5-7-13-12(10-11)6-8-14-16(13)20-17(19-14)15-4-3-9-21(15)18(22)23/h1,5,7,10,15H,3-4,6,8-9H2,(H,19,20)(H,22,23)
InChIKeySXFHMIIPFGUAHZ-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.97
Rot. Bonds1

About 2-(7-ethynyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylic acid

2-(7-ethynyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylic acid (PubChem CID 123855933) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-(7-ethynyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(7-ethynyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylic acid
PubChem CID123855933
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name2-(7-ethynyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylic acid
SMILESC#Cc1ccc2c(c1)CCc1[nH]c(C3CCCN3C(=O)O)nc1-2
InChIInChI=1S/C18H17N3O2/c1-2-11-5-7-13-12(10-11)6-8-14-16(13)20-17(19-14)15-4-3-9-21(15)18(22)23/h1,5,7,10,15H,3-4,6,8-9H2,(H,19,20)(H,22,23)
InChIKeySXFHMIIPFGUAHZ-UHFFFAOYSA-N
XLogP2.97
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[7-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 66828721
2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 66982012
[(2S)-1-[(2S)-2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 67346796
2-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 71283228
1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 141361252
[(1R)-2-[(2S)-2-[7-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 67345854
[(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 67048121
methyl N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 46234521
methyl N-[2-[2-[5-[4-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 77400380
methyl N-[1-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate
CID 77400680
tert-butyl (1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58384756
3-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 151758348

Frequently Asked Questions

What is the IUPAC name of 2-(7-ethynyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-(7-ethynyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylic acid (CID 123855933) is 2-(7-ethynyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-(7-ethynyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-(7-ethynyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylic acid is C#Cc1ccc2c(c1)CCc1[nH]c(C3CCCN3C(=O)O)nc1-2.
What is the InChIKey of 2-(7-ethynyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylic acid?
The InChIKey is SXFHMIIPFGUAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-2-11-5-7-13-12(10-11)6-8-14-16(13)20-17(19-14)15-4-3-9-21(15)18(22)23/h1,5,7,10,15H,3-4,6,8-9H2,(H,19,20)(H,22,23).
What are the key properties of 2-(7-ethynyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylic acid?
2-(7-ethynyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 2.97, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethynyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 123855933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).