4-chloro-1-ethyl-5-methoxy-N-[3-[4-(1-oxopentan-2-yl)phenyl]oxetan-3-yl]indole-2-carboxamide

C26H29ClN2O4 — CID 166762146

IUPAC4-chloro-1-ethyl-5-methoxy-N-[3-[4-(1-oxopentan-2-yl)phenyl]oxetan-3-yl]indole-2-carboxamide
SMILESCCCC(C=O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(OC)ccc4n3CC)COC2)cc1
InChIInChI=1S/C26H29ClN2O4/c1-4-6-18(14-30)17-7-9-19(10-8-17)26(15-33-16-26)28-25(31)22-13-20-21(29(22)5-2)11-12-23(32-3)24(20)27/h7-14,18H,4-6,15-16H2,1-3H3,(H,28,31)
InChIKeyMGPGMDWDTYDCRC-UHFFFAOYSA-N
MW468.98 g/mol
LogP5.06
Rot. Bonds9

About 4-chloro-1-ethyl-5-methoxy-N-[3-[4-(1-oxopentan-2-yl)phenyl]oxetan-3-yl]indole-2-carboxamide

4-chloro-1-ethyl-5-methoxy-N-[3-[4-(1-oxopentan-2-yl)phenyl]oxetan-3-yl]indole-2-carboxamide (PubChem CID 166762146) has the molecular formula C26H29ClN2O4 and a molecular weight of 468.98 g/mol. Its IUPAC name is 4-chloro-1-ethyl-5-methoxy-N-[3-[4-(1-oxopentan-2-yl)phenyl]oxetan-3-yl]indole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-1-ethyl-5-methoxy-N-[3-[4-(1-oxopentan-2-yl)phenyl]oxetan-3-yl]indole-2-carboxamide
PubChem CID166762146
Molecular FormulaC26H29ClN2O4
Molecular Weight468.98 g/mol
Exact Mass468.18
IUPAC Name4-chloro-1-ethyl-5-methoxy-N-[3-[4-(1-oxopentan-2-yl)phenyl]oxetan-3-yl]indole-2-carboxamide
SMILESCCCC(C=O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(OC)ccc4n3CC)COC2)cc1
InChIInChI=1S/C26H29ClN2O4/c1-4-6-18(14-30)17-7-9-19(10-8-17)26(15-33-16-26)28-25(31)22-13-20-21(29(22)5-2)11-12-23(32-3)24(20)27/h7-14,18H,4-6,15-16H2,1-3H3,(H,28,31)
InChIKeyMGPGMDWDTYDCRC-UHFFFAOYSA-N
XLogP5.06
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.98
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid
CID 130417859
2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-5-hydroxypentanoic acid
CID 130417857
2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-4-methylpentanoic acid
CID 130417854
ethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate
CID 177063809
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]propanoic acid
CID 130418134
2-[4-[3-[(4-chloro-5-iodo-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid
CID 166762122
2-cyclobutyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
CID 130418464
2-[4-[1-[[4-chloro-5-(hydroxymethyl)-1-methylindole-2-carbonyl]amino]cyclobutyl]phenyl]-2-cyclopentylacetic acid;2-[4-[1-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]-2-methylpropanoic acid;2-cyclopentyl-2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid;2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid
CID 158464617
2-cyclopropyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid
CID 130418235
2-[4-[3-[(4,5-dichloro-6-methoxy-3-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid
CID 130407504
ethyl 4-[4-[3-[(4-chloro-5-methoxy-1H-indole-2-carbonyl)amino]oxolan-3-yl]phenyl]oxane-4-carboxylate
CID 177063808
ethyl 4-[3-[(4,5-dichloro-6-hydroxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoate
CID 130418335

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-5-methoxy-N-[3-[4-(1-oxopentan-2-yl)phenyl]oxetan-3-yl]indole-2-carboxamide?
The IUPAC name of 4-chloro-1-ethyl-5-methoxy-N-[3-[4-(1-oxopentan-2-yl)phenyl]oxetan-3-yl]indole-2-carboxamide (CID 166762146) is 4-chloro-1-ethyl-5-methoxy-N-[3-[4-(1-oxopentan-2-yl)phenyl]oxetan-3-yl]indole-2-carboxamide.
What is the SMILES notation for 4-chloro-1-ethyl-5-methoxy-N-[3-[4-(1-oxopentan-2-yl)phenyl]oxetan-3-yl]indole-2-carboxamide?
The canonical SMILES for 4-chloro-1-ethyl-5-methoxy-N-[3-[4-(1-oxopentan-2-yl)phenyl]oxetan-3-yl]indole-2-carboxamide is CCCC(C=O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(OC)ccc4n3CC)COC2)cc1.
What is the InChIKey of 4-chloro-1-ethyl-5-methoxy-N-[3-[4-(1-oxopentan-2-yl)phenyl]oxetan-3-yl]indole-2-carboxamide?
The InChIKey is MGPGMDWDTYDCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4/c1-4-6-18(14-30)17-7-9-19(10-8-17)26(15-33-16-26)28-25(31)22-13-20-21(29(22)5-2)11-12-23(32-3)24(20)27/h7-14,18H,4-6,15-16H2,1-3H3,(H,28,31).
What are the key properties of 4-chloro-1-ethyl-5-methoxy-N-[3-[4-(1-oxopentan-2-yl)phenyl]oxetan-3-yl]indole-2-carboxamide?
4-chloro-1-ethyl-5-methoxy-N-[3-[4-(1-oxopentan-2-yl)phenyl]oxetan-3-yl]indole-2-carboxamide has a molecular weight of 468.98 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethyl-5-methoxy-N-[3-[4-(1-oxopentan-2-yl)phenyl]oxetan-3-yl]indole-2-carboxamide is sourced from PubChem (CID 166762146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).