(2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(1H-indol-5-ylmethyl)pyrrolidine-2-carboxamide

C21H28N4O2 — CID 72932254

IUPAC(2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(1H-indol-5-ylmethyl)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)C2CCC2)CN1Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C21H28N4O2/c1-2-22-21(27)19-11-17(24-20(26)15-4-3-5-15)13-25(19)12-14-6-7-18-16(10-14)8-9-23-18/h6-10,15,17,19,23H,2-5,11-13H2,1H3,(H,22,27)(H,24,26)/t17-,19-/m0/s1
InChIKeyYZJQHSNTYAJSIV-HKUYNNGSSA-N
MW368.48 g/mol
LogP2.16
Rot. Bonds6

About (2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(1H-indol-5-ylmethyl)pyrrolidine-2-carboxamide

(2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(1H-indol-5-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 72932254) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(1H-indol-5-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(1H-indol-5-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID72932254
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(1H-indol-5-ylmethyl)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)C2CCC2)CN1Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C21H28N4O2/c1-2-22-21(27)19-11-17(24-20(26)15-4-3-5-15)13-25(19)12-14-6-7-18-16(10-14)8-9-23-18/h6-10,15,17,19,23H,2-5,11-13H2,1H3,(H,22,27)(H,24,26)/t17-,19-/m0/s1
InChIKeyYZJQHSNTYAJSIV-HKUYNNGSSA-N
XLogP2.16
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-N-ethyl-4-[(4-fluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 45212492
N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]-1H-indole-6-carboxamide
CID 72857859
(2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 72854385
N-[[5-(1H-indol-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]cyclopentanecarboxamide
CID 118790451
N-cycloheptyl-2-(1H-indol-5-yl)acetamide
CID 84577573
(2S,4S)-4-acetamido-N-ethyl-1-[(3-morpholin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 72923158
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide
CID 72919904
(2S,4S)-1-[(3,5-dimethylphenyl)methyl]-N-ethyl-4-[[(E)-hex-3-enoyl]amino]pyrrolidine-2-carboxamide
CID 72902813
(2S,4R)-4-[(2,3-dimethoxyphenyl)methylamino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 126464454
N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]pyrazine-2-carboxamide
CID 72868430
1-[1-(1H-indol-5-ylmethyl)piperidin-3-yl]-2-phenylethanone
CID 56903614
N-[(4S,5S)-5-hydroxy-1-(1H-indol-5-ylmethyl)azepan-4-yl]acetamide
CID 110126935

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(1H-indol-5-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(1H-indol-5-ylmethyl)pyrrolidine-2-carboxamide (CID 72932254) is (2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(1H-indol-5-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(1H-indol-5-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(1H-indol-5-ylmethyl)pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](NC(=O)C2CCC2)CN1Cc1ccc2[nH]ccc2c1.
What is the InChIKey of (2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(1H-indol-5-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is YZJQHSNTYAJSIV-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-2-22-21(27)19-11-17(24-20(26)15-4-3-5-15)13-25(19)12-14-6-7-18-16(10-14)8-9-23-18/h6-10,15,17,19,23H,2-5,11-13H2,1H3,(H,22,27)(H,24,26)/t17-,19-/m0/s1.
What are the key properties of (2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(1H-indol-5-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(1H-indol-5-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(1H-indol-5-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 72932254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).