(4S)-4-[[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindol-1-yl]amino]-5-oxopentanoic acid

C17H21ClN2O5 — CID 153467437

IUPAC(4S)-4-[[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindol-1-yl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)CC1CN(N[C@H](C=O)CCC(=O)O)c2ccc(Cl)cc21
InChIInChI=1S/C17H21ClN2O5/c1-2-25-17(24)7-11-9-20(15-5-3-12(18)8-14(11)15)19-13(10-21)4-6-16(22)23/h3,5,8,10-11,13,19H,2,4,6-7,9H2,1H3,(H,22,23)/t11?,13-/m0/s1
InChIKeyJMNWROZBUKMBLX-YUZLPWPTSA-N
MW368.82 g/mol
LogP2.13
Rot. Bonds9

About (4S)-4-[[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindol-1-yl]amino]-5-oxopentanoic acid

(4S)-4-[[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindol-1-yl]amino]-5-oxopentanoic acid (PubChem CID 153467437) has the molecular formula C17H21ClN2O5 and a molecular weight of 368.82 g/mol. Its IUPAC name is (4S)-4-[[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindol-1-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindol-1-yl]amino]-5-oxopentanoic acid
PubChem CID153467437
Molecular FormulaC17H21ClN2O5
Molecular Weight368.82 g/mol
Exact Mass368.11
IUPAC Name(4S)-4-[[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindol-1-yl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)CC1CN(N[C@H](C=O)CCC(=O)O)c2ccc(Cl)cc21
InChIInChI=1S/C17H21ClN2O5/c1-2-25-17(24)7-11-9-20(15-5-3-12(18)8-14(11)15)19-13(10-21)4-6-16(22)23/h3,5,8,10-11,13,19H,2,4,6-7,9H2,1H3,(H,22,23)/t11?,13-/m0/s1
InChIKeyJMNWROZBUKMBLX-YUZLPWPTSA-N
XLogP2.13
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindol-1-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindol-1-yl]amino]-5-oxopentanoic acid (CID 153467437) is (4S)-4-[[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindol-1-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindol-1-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindol-1-yl]amino]-5-oxopentanoic acid is CCOC(=O)CC1CN(N[C@H](C=O)CCC(=O)O)c2ccc(Cl)cc21.
What is the InChIKey of (4S)-4-[[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindol-1-yl]amino]-5-oxopentanoic acid?
The InChIKey is JMNWROZBUKMBLX-YUZLPWPTSA-N. The full InChI is InChI=1S/C17H21ClN2O5/c1-2-25-17(24)7-11-9-20(15-5-3-12(18)8-14(11)15)19-13(10-21)4-6-16(22)23/h3,5,8,10-11,13,19H,2,4,6-7,9H2,1H3,(H,22,23)/t11?,13-/m0/s1.
What are the key properties of (4S)-4-[[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindol-1-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindol-1-yl]amino]-5-oxopentanoic acid has a molecular weight of 368.82 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindol-1-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 153467437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).