(2S,4S)-1-[2-(6-chloroindol-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxamide

C16H18ClN3O3 — CID 128983869

IUPAC(2S,4S)-1-[2-(6-chloroindol-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(N)=O)N(C(=O)Cn2ccc3ccc(Cl)cc32)C1
InChIInChI=1S/C16H18ClN3O3/c1-23-12-7-14(16(18)22)20(8-12)15(21)9-19-5-4-10-2-3-11(17)6-13(10)19/h2-6,12,14H,7-9H2,1H3,(H2,18,22)/t12-,14-/m0/s1
InChIKeyRMCDYQTUHBORJT-JSGCOSHPSA-N
MW335.79 g/mol
LogP1.40
Rot. Bonds4

About (2S,4S)-1-[2-(6-chloroindol-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxamide

(2S,4S)-1-[2-(6-chloroindol-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxamide (PubChem CID 128983869) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is (2S,4S)-1-[2-(6-chloroindol-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[2-(6-chloroindol-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxamide
PubChem CID128983869
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name(2S,4S)-1-[2-(6-chloroindol-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(N)=O)N(C(=O)Cn2ccc3ccc(Cl)cc32)C1
InChIInChI=1S/C16H18ClN3O3/c1-23-12-7-14(16(18)22)20(8-12)15(21)9-19-5-4-10-2-3-11(17)6-13(10)19/h2-6,12,14H,7-9H2,1H3,(H2,18,22)/t12-,14-/m0/s1
InChIKeyRMCDYQTUHBORJT-JSGCOSHPSA-N
XLogP1.40
TPSA77.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[2-(6-chloroindol-1-yl)acetyl]pyrrolidine-3-carboxamide
CID 94467337
(3S)-4-[2-(6-chloroindol-1-yl)acetyl]morpholine-3-carboxylic acid
CID 125119285
2-(6-chloroindol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 39036168
1-[2-(2,4-dichlorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 43172327
2-(6-chloroindol-1-yl)-1-cyclopentylethanone
CID 104751262
(2S,4S)-1-(5-chloro-2-methylphenyl)sulfonyl-4-methoxypyrrolidine-2-carboxamide
CID 128975202
(1-carbamoylcyclopropyl)methyl 2-(6-chloroindol-1-yl)acetate
CID 166284057
(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide
CID 128984131
(2S,4S)-1-(4-fluoro-3-methoxybenzoyl)-4-methoxypyrrolidine-2-carboxamide
CID 128983612
(2S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide
CID 128983598
1-[2-(5-methoxyindol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 42648794
(3S)-1-[2-(6-chloroindol-1-yl)acetyl]-3-hydroxypiperidine-3-carboxamide
CID 129485947

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-(6-chloroindol-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[2-(6-chloroindol-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxamide (CID 128983869) is (2S,4S)-1-[2-(6-chloroindol-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[2-(6-chloroindol-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[2-(6-chloroindol-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxamide is CO[C@H]1C[C@@H](C(N)=O)N(C(=O)Cn2ccc3ccc(Cl)cc32)C1.
What is the InChIKey of (2S,4S)-1-[2-(6-chloroindol-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is RMCDYQTUHBORJT-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-23-12-7-14(16(18)22)20(8-12)15(21)9-19-5-4-10-2-3-11(17)6-13(10)19/h2-6,12,14H,7-9H2,1H3,(H2,18,22)/t12-,14-/m0/s1.
What are the key properties of (2S,4S)-1-[2-(6-chloroindol-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxamide?
(2S,4S)-1-[2-(6-chloroindol-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 335.79 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-(6-chloroindol-1-yl)acetyl]-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 128983869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).