(3aR,7aS)-3-(2-chloroethyl)-7a-[(1S)-1-hydroxy-2-methylpropyl]-1-methyl-4-(methylideneamino)-3a,4,5,6-tetrahydro-3H-indole-2,7-dione

C16H25ClN2O3 — CID 135174542

IUPAC(3aR,7aS)-3-(2-chloroethyl)-7a-[(1S)-1-hydroxy-2-methylpropyl]-1-methyl-4-(methylideneamino)-3a,4,5,6-tetrahydro-3H-indole-2,7-dione
SMILESC=NC1CCC(=O)[C@@]2([C@@H](O)C(C)C)[C@@H]1C(CCCl)C(=O)N2C
InChIInChI=1S/C16H25ClN2O3/c1-9(2)14(21)16-12(20)6-5-11(18-3)13(16)10(7-8-17)15(22)19(16)4/h9-11,13-14,21H,3,5-8H2,1-2,4H3/t10?,11?,13-,14+,16+/m1/s1
InChIKeyGGBUWLJMJCYKGH-QRFABPOCSA-N
MW328.84 g/mol
LogP1.51
Rot. Bonds5

About (3aR,7aS)-3-(2-chloroethyl)-7a-[(1S)-1-hydroxy-2-methylpropyl]-1-methyl-4-(methylideneamino)-3a,4,5,6-tetrahydro-3H-indole-2,7-dione

(3aR,7aS)-3-(2-chloroethyl)-7a-[(1S)-1-hydroxy-2-methylpropyl]-1-methyl-4-(methylideneamino)-3a,4,5,6-tetrahydro-3H-indole-2,7-dione (PubChem CID 135174542) has the molecular formula C16H25ClN2O3 and a molecular weight of 328.84 g/mol. Its IUPAC name is (3aR,7aS)-3-(2-chloroethyl)-7a-[(1S)-1-hydroxy-2-methylpropyl]-1-methyl-4-(methylideneamino)-3a,4,5,6-tetrahydro-3H-indole-2,7-dione.

Molecular Properties

Compound Name(3aR,7aS)-3-(2-chloroethyl)-7a-[(1S)-1-hydroxy-2-methylpropyl]-1-methyl-4-(methylideneamino)-3a,4,5,6-tetrahydro-3H-indole-2,7-dione
PubChem CID135174542
Molecular FormulaC16H25ClN2O3
Molecular Weight328.84 g/mol
Exact Mass328.16
IUPAC Name(3aR,7aS)-3-(2-chloroethyl)-7a-[(1S)-1-hydroxy-2-methylpropyl]-1-methyl-4-(methylideneamino)-3a,4,5,6-tetrahydro-3H-indole-2,7-dione
SMILESC=NC1CCC(=O)[C@@]2([C@@H](O)C(C)C)[C@@H]1C(CCCl)C(=O)N2C
InChIInChI=1S/C16H25ClN2O3/c1-9(2)14(21)16-12(20)6-5-11(18-3)13(16)10(7-8-17)15(22)19(16)4/h9-11,13-14,21H,3,5-8H2,1-2,4H3/t10?,11?,13-,14+,16+/m1/s1
InChIKeyGGBUWLJMJCYKGH-QRFABPOCSA-N
XLogP1.51
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3aR,7aS)-3-(2-chloroethyl)-7a-[(1S)-1-hydroxy-2-methylpropyl]-1-methyl-4-(methylideneamino)-3a,4,5,6-tetrahydro-3H-indole-2,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3-(2-chloroethyl)-7a-[(1S)-1-hydroxy-2-methylpropyl]-1-methyl-4-(methylideneamino)-3a,4,5,6-tetrahydro-3H-indole-2,7-dione?
The IUPAC name of (3aR,7aS)-3-(2-chloroethyl)-7a-[(1S)-1-hydroxy-2-methylpropyl]-1-methyl-4-(methylideneamino)-3a,4,5,6-tetrahydro-3H-indole-2,7-dione (CID 135174542) is (3aR,7aS)-3-(2-chloroethyl)-7a-[(1S)-1-hydroxy-2-methylpropyl]-1-methyl-4-(methylideneamino)-3a,4,5,6-tetrahydro-3H-indole-2,7-dione.
What is the SMILES notation for (3aR,7aS)-3-(2-chloroethyl)-7a-[(1S)-1-hydroxy-2-methylpropyl]-1-methyl-4-(methylideneamino)-3a,4,5,6-tetrahydro-3H-indole-2,7-dione?
The canonical SMILES for (3aR,7aS)-3-(2-chloroethyl)-7a-[(1S)-1-hydroxy-2-methylpropyl]-1-methyl-4-(methylideneamino)-3a,4,5,6-tetrahydro-3H-indole-2,7-dione is C=NC1CCC(=O)[C@@]2([C@@H](O)C(C)C)[C@@H]1C(CCCl)C(=O)N2C.
What is the InChIKey of (3aR,7aS)-3-(2-chloroethyl)-7a-[(1S)-1-hydroxy-2-methylpropyl]-1-methyl-4-(methylideneamino)-3a,4,5,6-tetrahydro-3H-indole-2,7-dione?
The InChIKey is GGBUWLJMJCYKGH-QRFABPOCSA-N. The full InChI is InChI=1S/C16H25ClN2O3/c1-9(2)14(21)16-12(20)6-5-11(18-3)13(16)10(7-8-17)15(22)19(16)4/h9-11,13-14,21H,3,5-8H2,1-2,4H3/t10?,11?,13-,14+,16+/m1/s1.
What are the key properties of (3aR,7aS)-3-(2-chloroethyl)-7a-[(1S)-1-hydroxy-2-methylpropyl]-1-methyl-4-(methylideneamino)-3a,4,5,6-tetrahydro-3H-indole-2,7-dione?
(3aR,7aS)-3-(2-chloroethyl)-7a-[(1S)-1-hydroxy-2-methylpropyl]-1-methyl-4-(methylideneamino)-3a,4,5,6-tetrahydro-3H-indole-2,7-dione has a molecular weight of 328.84 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3-(2-chloroethyl)-7a-[(1S)-1-hydroxy-2-methylpropyl]-1-methyl-4-(methylideneamino)-3a,4,5,6-tetrahydro-3H-indole-2,7-dione is sourced from PubChem (CID 135174542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).