(3S)-N-[2-(1H-indol-3-yl)ethyl]-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxamide

C21H24N4O2S — CID 92633597

IUPAC(3S)-N-[2-(1H-indol-3-yl)ethyl]-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxamide
SMILESCc1nc(CC(=O)N2CC[C@H](C(=O)NCCc3c[nH]c4ccccc34)C2)cs1
InChIInChI=1S/C21H24N4O2S/c1-14-24-17(13-28-14)10-20(26)25-9-7-16(12-25)21(27)22-8-6-15-11-23-19-5-3-2-4-18(15)19/h2-5,11,13,16,23H,6-10,12H2,1H3,(H,22,27)/t16-/m0/s1
InChIKeyIFAKAQSBQYXQRC-INIZCTEOSA-N
MW396.52 g/mol
LogP2.68
Rot. Bonds6

About (3S)-N-[2-(1H-indol-3-yl)ethyl]-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxamide

(3S)-N-[2-(1H-indol-3-yl)ethyl]-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxamide (PubChem CID 92633597) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is (3S)-N-[2-(1H-indol-3-yl)ethyl]-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(1H-indol-3-yl)ethyl]-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxamide
PubChem CID92633597
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name(3S)-N-[2-(1H-indol-3-yl)ethyl]-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxamide
SMILESCc1nc(CC(=O)N2CC[C@H](C(=O)NCCc3c[nH]c4ccccc34)C2)cs1
InChIInChI=1S/C21H24N4O2S/c1-14-24-17(13-28-14)10-20(26)25-9-7-16(12-25)21(27)22-8-6-15-11-23-19-5-3-2-4-18(15)19/h2-5,11,13,16,23H,6-10,12H2,1H3,(H,22,27)/t16-/m0/s1
InChIKeyIFAKAQSBQYXQRC-INIZCTEOSA-N
XLogP2.68
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 96557817
N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146249
4-N-[2-(1H-indol-3-yl)ethyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 26710672
N-[4-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 41228240
(3S)-3-N-[2-(1H-indol-3-yl)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 40972160
1-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 27645744
N-[2-(dimethylamino)ethyl]-1-[2-(1H-indol-3-yl)acetyl]piperidine-4-carboxamide
CID 113003443
4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 112528864
N-[2-(1H-indol-3-yl)ethyl]-1-(3-phenoxypropanoyl)piperidine-4-carboxamide
CID 60520759
N-ethyl-1-[2-(1H-indol-3-yl)acetyl]piperidine-4-carboxamide
CID 51078734
N-[2-(1H-indol-3-yl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 31065605
N-[2-(1H-indol-3-yl)ethyl]-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26710909

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(1H-indol-3-yl)ethyl]-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(1H-indol-3-yl)ethyl]-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxamide (CID 92633597) is (3S)-N-[2-(1H-indol-3-yl)ethyl]-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(1H-indol-3-yl)ethyl]-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(1H-indol-3-yl)ethyl]-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxamide is Cc1nc(CC(=O)N2CC[C@H](C(=O)NCCc3c[nH]c4ccccc34)C2)cs1.
What is the InChIKey of (3S)-N-[2-(1H-indol-3-yl)ethyl]-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxamide?
The InChIKey is IFAKAQSBQYXQRC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-14-24-17(13-28-14)10-20(26)25-9-7-16(12-25)21(27)22-8-6-15-11-23-19-5-3-2-4-18(15)19/h2-5,11,13,16,23H,6-10,12H2,1H3,(H,22,27)/t16-/m0/s1.
What are the key properties of (3S)-N-[2-(1H-indol-3-yl)ethyl]-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxamide?
(3S)-N-[2-(1H-indol-3-yl)ethyl]-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(1H-indol-3-yl)ethyl]-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92633597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).