2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(1H-indol-4-ylmethyl)acetamide

C22H30N4O2 — CID 166617682

IUPAC2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(1H-indol-4-ylmethyl)acetamide
SMILESCC(=O)NC[C@H]1CC[C@@H](CC(=O)NCc2cccc3[nH]ccc23)N1CC1CC1
InChIInChI=1S/C22H30N4O2/c1-15(27)24-13-19-8-7-18(26(19)14-16-5-6-16)11-22(28)25-12-17-3-2-4-21-20(17)9-10-23-21/h2-4,9-10,16,18-19,23H,5-8,11-14H2,1H3,(H,24,27)(H,25,28)/t18-,19+/m0/s1
InChIKeyOTNYLOVSDAZPCG-RBUKOAKNSA-N
MW382.51 g/mol
LogP2.55
Rot. Bonds8

About 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(1H-indol-4-ylmethyl)acetamide

2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(1H-indol-4-ylmethyl)acetamide (PubChem CID 166617682) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(1H-indol-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(1H-indol-4-ylmethyl)acetamide
PubChem CID166617682
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(1H-indol-4-ylmethyl)acetamide
SMILESCC(=O)NC[C@H]1CC[C@@H](CC(=O)NCc2cccc3[nH]ccc23)N1CC1CC1
InChIInChI=1S/C22H30N4O2/c1-15(27)24-13-19-8-7-18(26(19)14-16-5-6-16)11-22(28)25-12-17-3-2-4-21-20(17)9-10-23-21/h2-4,9-10,16,18-19,23H,5-8,11-14H2,1H3,(H,24,27)(H,25,28)/t18-,19+/m0/s1
InChIKeyOTNYLOVSDAZPCG-RBUKOAKNSA-N
XLogP2.55
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R,5S)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 170508420
2-[(2R,5S)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)acetamide
CID 171388793
2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-2-yl)ethyl]acetamide
CID 166619412
2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(2-phenoxyethyl)acetamide
CID 166618468
N-(1H-indol-4-ylmethyl)propanamide
CID 176935116
4-[(1H-indol-4-ylmethylamino)methyl]cyclohexan-1-ol
CID 106125391
N-cyclopropyl-2-(1H-indol-4-ylmethylamino)acetamide
CID 63000574
N-(1H-indol-4-ylmethyl)-1-(1-methylpiperidin-4-yl)methanamine
CID 63378381
2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 166615991
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]cyclobutanecarboxamide
CID 171909572
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 171913339
2-(1H-indol-4-yl)-N-(1-methylpiperidin-3-yl)acetamide
CID 100959575

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(1H-indol-4-ylmethyl)acetamide?
The IUPAC name of 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(1H-indol-4-ylmethyl)acetamide (CID 166617682) is 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(1H-indol-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(1H-indol-4-ylmethyl)acetamide?
The canonical SMILES for 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(1H-indol-4-ylmethyl)acetamide is CC(=O)NC[C@H]1CC[C@@H](CC(=O)NCc2cccc3[nH]ccc23)N1CC1CC1.
What is the InChIKey of 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(1H-indol-4-ylmethyl)acetamide?
The InChIKey is OTNYLOVSDAZPCG-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-15(27)24-13-19-8-7-18(26(19)14-16-5-6-16)11-22(28)25-12-17-3-2-4-21-20(17)9-10-23-21/h2-4,9-10,16,18-19,23H,5-8,11-14H2,1H3,(H,24,27)(H,25,28)/t18-,19+/m0/s1.
What are the key properties of 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(1H-indol-4-ylmethyl)acetamide?
2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(1H-indol-4-ylmethyl)acetamide has a molecular weight of 382.51 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(1H-indol-4-ylmethyl)acetamide is sourced from PubChem (CID 166617682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).