(2R)-3-methyl-2-[(S)-(2-methyl-1H-indol-3-yl)-phenylmethyl]butanal

C21H23NO — CID 135007045

IUPAC(2R)-3-methyl-2-[(S)-(2-methyl-1H-indol-3-yl)-phenylmethyl]butanal
SMILESCc1[nH]c2ccccc2c1[C@H](c1ccccc1)[C@H](C=O)C(C)C
InChIInChI=1S/C21H23NO/c1-14(2)18(13-23)21(16-9-5-4-6-10-16)20-15(3)22-19-12-8-7-11-17(19)20/h4-14,18,21-22H,1-3H3/t18-,21-/m1/s1
InChIKeyWOQGOWXSFBUAMN-WIYYLYMNSA-N
MW305.42 g/mol
LogP5.08
Rot. Bonds5

About (2R)-3-methyl-2-[(S)-(2-methyl-1H-indol-3-yl)-phenylmethyl]butanal

(2R)-3-methyl-2-[(S)-(2-methyl-1H-indol-3-yl)-phenylmethyl]butanal (PubChem CID 135007045) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(S)-(2-methyl-1H-indol-3-yl)-phenylmethyl]butanal.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(S)-(2-methyl-1H-indol-3-yl)-phenylmethyl]butanal
PubChem CID135007045
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name(2R)-3-methyl-2-[(S)-(2-methyl-1H-indol-3-yl)-phenylmethyl]butanal
SMILESCc1[nH]c2ccccc2c1[C@H](c1ccccc1)[C@H](C=O)C(C)C
InChIInChI=1S/C21H23NO/c1-14(2)18(13-23)21(16-9-5-4-6-10-16)20-15(3)22-19-12-8-7-11-17(19)20/h4-14,18,21-22H,1-3H3/t18-,21-/m1/s1
InChIKeyWOQGOWXSFBUAMN-WIYYLYMNSA-N
XLogP5.08
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.42
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2R)-3-methyl-2-[(S)-(2-methyl-1H-indol-3-yl)-phenylmethyl]butanal with MolForge

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

Launch Full Analysis

Related Compounds

(2R,3S)-3-(2-methyl-1H-indol-3-yl)-3-phenylpropane-1,2-diol
CID 102355251
(4R)-4-(2-methyl-1H-indol-3-yl)-4-phenylbutan-2-one
CID 101252963
2-methyl-3-(1-phenoxyethyl)-1H-indole
CID 67859918
(3R)-3-(2-methyl-1H-indol-3-yl)-1,3-diphenylpropan-1-one
CID 101252964
(1S)-2,2-dimethyl-1-(2-methyl-1H-indol-3-yl)propan-1-amine
CID 131384165
2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 70231951
1-phenylethyl 2-methyl-1H-indole-3-carboxylate
CID 142169853
3-[(4-fluorophenyl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
CID 4198221
1-amino-1-(2-methyl-1H-indol-3-yl)propan-2-ol
CID 116859564
2-amino-2-(2-methyl-1H-indol-3-yl)acetamide
CID 116850760
N-ethyl-1-(2-methyl-1H-indol-3-yl)ethanamine
CID 65333195
3-(2-methyl-1H-indol-3-yl)butan-1-amine
CID 82397034

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(S)-(2-methyl-1H-indol-3-yl)-phenylmethyl]butanal?
The IUPAC name of (2R)-3-methyl-2-[(S)-(2-methyl-1H-indol-3-yl)-phenylmethyl]butanal (CID 135007045) is (2R)-3-methyl-2-[(S)-(2-methyl-1H-indol-3-yl)-phenylmethyl]butanal.
What is the SMILES notation for (2R)-3-methyl-2-[(S)-(2-methyl-1H-indol-3-yl)-phenylmethyl]butanal?
The canonical SMILES for (2R)-3-methyl-2-[(S)-(2-methyl-1H-indol-3-yl)-phenylmethyl]butanal is Cc1[nH]c2ccccc2c1[C@H](c1ccccc1)[C@H](C=O)C(C)C.
What is the InChIKey of (2R)-3-methyl-2-[(S)-(2-methyl-1H-indol-3-yl)-phenylmethyl]butanal?
The InChIKey is WOQGOWXSFBUAMN-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H23NO/c1-14(2)18(13-23)21(16-9-5-4-6-10-16)20-15(3)22-19-12-8-7-11-17(19)20/h4-14,18,21-22H,1-3H3/t18-,21-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(S)-(2-methyl-1H-indol-3-yl)-phenylmethyl]butanal?
(2R)-3-methyl-2-[(S)-(2-methyl-1H-indol-3-yl)-phenylmethyl]butanal has a molecular weight of 305.42 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[(S)-(2-methyl-1H-indol-3-yl)-phenylmethyl]butanal is sourced from PubChem (CID 135007045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).