2-anilino-3-(4-chloro-1,2-dimethyl-7-nitroindol-3-yl)propanoic acid

C19H18ClN3O4 — CID 126574409

IUPAC2-anilino-3-(4-chloro-1,2-dimethyl-7-nitroindol-3-yl)propanoic acid
SMILESCc1c(CC(Nc2ccccc2)C(=O)O)c2c(Cl)ccc([N+](=O)[O-])c2n1C
InChIInChI=1S/C19H18ClN3O4/c1-11-13(10-15(19(24)25)21-12-6-4-3-5-7-12)17-14(20)8-9-16(23(26)27)18(17)22(11)2/h3-9,15,21H,10H2,1-2H3,(H,24,25)
InChIKeyHJVFCGKEDRJKNB-UHFFFAOYSA-N
MW387.82 g/mol
LogP4.16
Rot. Bonds6

About 2-anilino-3-(4-chloro-1,2-dimethyl-7-nitroindol-3-yl)propanoic acid

2-anilino-3-(4-chloro-1,2-dimethyl-7-nitroindol-3-yl)propanoic acid (PubChem CID 126574409) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is 2-anilino-3-(4-chloro-1,2-dimethyl-7-nitroindol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-anilino-3-(4-chloro-1,2-dimethyl-7-nitroindol-3-yl)propanoic acid
PubChem CID126574409
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Name2-anilino-3-(4-chloro-1,2-dimethyl-7-nitroindol-3-yl)propanoic acid
SMILESCc1c(CC(Nc2ccccc2)C(=O)O)c2c(Cl)ccc([N+](=O)[O-])c2n1C
InChIInChI=1S/C19H18ClN3O4/c1-11-13(10-15(19(24)25)21-12-6-4-3-5-7-12)17-14(20)8-9-16(23(26)27)18(17)22(11)2/h3-9,15,21H,10H2,1-2H3,(H,24,25)
InChIKeyHJVFCGKEDRJKNB-UHFFFAOYSA-N
XLogP4.16
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473821
2-amino-3-(7-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473649
2-anilino-4,4-dinitrobutanoic acid
CID 143450894
3-(2,6-dichloro-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170881834
2-amino-3-(7-chloro-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473694
4-methyl-2-(2-nitroanilino)pentanoic acid
CID 55207442
2-anilino-N-(3-chloro-4-nitrophenyl)acetamide
CID 82865777
3-(7-cyclopropyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 153346450
2-amino-3-(6-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473822
3-methoxy-2-(2-nitroanilino)propanoic acid
CID 81077702
2-amino-3-(6-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473712
(2R)-2-anilino-3-hydroxypropanoic acid
CID 68662369

Frequently Asked Questions

What is the IUPAC name of 2-anilino-3-(4-chloro-1,2-dimethyl-7-nitroindol-3-yl)propanoic acid?
The IUPAC name of 2-anilino-3-(4-chloro-1,2-dimethyl-7-nitroindol-3-yl)propanoic acid (CID 126574409) is 2-anilino-3-(4-chloro-1,2-dimethyl-7-nitroindol-3-yl)propanoic acid.
What is the SMILES notation for 2-anilino-3-(4-chloro-1,2-dimethyl-7-nitroindol-3-yl)propanoic acid?
The canonical SMILES for 2-anilino-3-(4-chloro-1,2-dimethyl-7-nitroindol-3-yl)propanoic acid is Cc1c(CC(Nc2ccccc2)C(=O)O)c2c(Cl)ccc([N+](=O)[O-])c2n1C.
What is the InChIKey of 2-anilino-3-(4-chloro-1,2-dimethyl-7-nitroindol-3-yl)propanoic acid?
The InChIKey is HJVFCGKEDRJKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-11-13(10-15(19(24)25)21-12-6-4-3-5-7-12)17-14(20)8-9-16(23(26)27)18(17)22(11)2/h3-9,15,21H,10H2,1-2H3,(H,24,25).
What are the key properties of 2-anilino-3-(4-chloro-1,2-dimethyl-7-nitroindol-3-yl)propanoic acid?
2-anilino-3-(4-chloro-1,2-dimethyl-7-nitroindol-3-yl)propanoic acid has a molecular weight of 387.82 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-3-(4-chloro-1,2-dimethyl-7-nitroindol-3-yl)propanoic acid is sourced from PubChem (CID 126574409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).