N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3,5-dimethyl-1H-indole-2-carboxamide

C22H23N3O2 — CID 70718086

IUPACN-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3,5-dimethyl-1H-indole-2-carboxamide
SMILESCc1ccc2[nH]c(C(=O)N[C@H](CO)Cc3c[nH]c4ccccc34)c(C)c2c1
InChIInChI=1S/C22H23N3O2/c1-13-7-8-20-18(9-13)14(2)21(25-20)22(27)24-16(12-26)10-15-11-23-19-6-4-3-5-17(15)19/h3-9,11,16,23,25-26H,10,12H2,1-2H3,(H,24,27)/t16-/m0/s1
InChIKeyBDODTLVDSBPRES-INIZCTEOSA-N
MW361.45 g/mol
LogP3.60
Rot. Bonds5

About N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3,5-dimethyl-1H-indole-2-carboxamide

N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3,5-dimethyl-1H-indole-2-carboxamide (PubChem CID 70718086) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3,5-dimethyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3,5-dimethyl-1H-indole-2-carboxamide
PubChem CID70718086
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC NameN-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3,5-dimethyl-1H-indole-2-carboxamide
SMILESCc1ccc2[nH]c(C(=O)N[C@H](CO)Cc3c[nH]c4ccccc34)c(C)c2c1
InChIInChI=1S/C22H23N3O2/c1-13-7-8-20-18(9-13)14(2)21(25-20)22(27)24-16(12-26)10-15-11-23-19-6-4-3-5-17(15)19/h3-9,11,16,23,25-26H,10,12H2,1-2H3,(H,24,27)/t16-/m0/s1
InChIKeyBDODTLVDSBPRES-INIZCTEOSA-N
XLogP3.60
TPSA80.91 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-3,5-dimethyl-1H-indole-2-carboxamide
CID 84578480
N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4,5-dimethylthiophene-2-carboxamide
CID 124516062
1-(2-fluoro-5-methylphenyl)-3-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]urea
CID 95347809
5-(3,5-dimethylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
CID 71065400
2-benzyl-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide
CID 10716621
N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 166232780
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(hydroxymethyl)-2-propan-2-yloxybenzamide
CID 71036031
2-ethoxy-5-ethynyl-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 25127425
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-methoxy-5-(3-methoxyphenyl)benzamide
CID 58831850
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
3-[[benzyl(methyl)amino]methyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 71035632
3-ethynyl-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene
CID 87704621

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3,5-dimethyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3,5-dimethyl-1H-indole-2-carboxamide (CID 70718086) is N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3,5-dimethyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3,5-dimethyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3,5-dimethyl-1H-indole-2-carboxamide is Cc1ccc2[nH]c(C(=O)N[C@H](CO)Cc3c[nH]c4ccccc34)c(C)c2c1.
What is the InChIKey of N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3,5-dimethyl-1H-indole-2-carboxamide?
The InChIKey is BDODTLVDSBPRES-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-13-7-8-20-18(9-13)14(2)21(25-20)22(27)24-16(12-26)10-15-11-23-19-6-4-3-5-17(15)19/h3-9,11,16,23,25-26H,10,12H2,1-2H3,(H,24,27)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3,5-dimethyl-1H-indole-2-carboxamide?
N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3,5-dimethyl-1H-indole-2-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 3.60, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3,5-dimethyl-1H-indole-2-carboxamide is sourced from PubChem (CID 70718086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).