methyl 1-[chloro-(3-methylindol-1-yl)phosphanyl]indole-3-carboxylate

C19H16ClN2O2P — CID 118517496

IUPACmethyl 1-[chloro-(3-methylindol-1-yl)phosphanyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(P(Cl)n2cc(C)c3ccccc32)c2ccccc12
InChIInChI=1S/C19H16ClN2O2P/c1-13-11-21(17-9-5-3-7-14(13)17)25(20)22-12-16(19(23)24-2)15-8-4-6-10-18(15)22/h3-12H,1-2H3
InChIKeyQVQMGAGHCWCEPH-UHFFFAOYSA-N
MW370.78 g/mol
LogP5.55
Rot. Bonds3

About methyl 1-[chloro-(3-methylindol-1-yl)phosphanyl]indole-3-carboxylate

methyl 1-[chloro-(3-methylindol-1-yl)phosphanyl]indole-3-carboxylate (PubChem CID 118517496) has the molecular formula C19H16ClN2O2P and a molecular weight of 370.78 g/mol. Its IUPAC name is methyl 1-[chloro-(3-methylindol-1-yl)phosphanyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[chloro-(3-methylindol-1-yl)phosphanyl]indole-3-carboxylate
PubChem CID118517496
Molecular FormulaC19H16ClN2O2P
Molecular Weight370.78 g/mol
Exact Mass370.06
IUPAC Namemethyl 1-[chloro-(3-methylindol-1-yl)phosphanyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(P(Cl)n2cc(C)c3ccccc32)c2ccccc12
InChIInChI=1S/C19H16ClN2O2P/c1-13-11-21(17-9-5-3-7-14(13)17)25(20)22-12-16(19(23)24-2)15-8-4-6-10-18(15)22/h3-12H,1-2H3
InChIKeyQVQMGAGHCWCEPH-UHFFFAOYSA-N
XLogP5.55
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.78
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxycarbonylindol-1-yl)acetic acid
CID 4962452
methyl 1-(2,4-dimethylbenzoyl)indole-3-carboxylate
CID 925279
methyl 4-[(3-methylindol-1-yl)methyl]benzoate
CID 43316679
methyl 1-(2-ethoxy-2-oxoethyl)indole-3-carboxylate
CID 654649
methyl 1-[2-(2-methylphenoxy)acetyl]indole-3-carboxylate
CID 703715
methyl 1-[(E)-1-bromo-2-iodo-2-phenylethenyl]indole-3-carboxylate
CID 102359655
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
methyl 1-(4-oxopentanoyl)indole-3-carboxylate
CID 46243075
methyl 1-(cyclohexylmethyl)indole-3-carboxylate
CID 124518894
methyl 1-[2-(cyclohexylamino)-2-oxoethyl]indole-3-carboxylate
CID 645611
methyl 1-[2-(cycloheptylamino)-2-oxoethyl]indole-3-carboxylate
CID 848129
methyl 1-[2-(4-chloro-3-methylphenoxy)propanoyl]indole-3-carboxylate
CID 17308648

Frequently Asked Questions

What is the IUPAC name of methyl 1-[chloro-(3-methylindol-1-yl)phosphanyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[chloro-(3-methylindol-1-yl)phosphanyl]indole-3-carboxylate (CID 118517496) is methyl 1-[chloro-(3-methylindol-1-yl)phosphanyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[chloro-(3-methylindol-1-yl)phosphanyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[chloro-(3-methylindol-1-yl)phosphanyl]indole-3-carboxylate is COC(=O)c1cn(P(Cl)n2cc(C)c3ccccc32)c2ccccc12.
What is the InChIKey of methyl 1-[chloro-(3-methylindol-1-yl)phosphanyl]indole-3-carboxylate?
The InChIKey is QVQMGAGHCWCEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN2O2P/c1-13-11-21(17-9-5-3-7-14(13)17)25(20)22-12-16(19(23)24-2)15-8-4-6-10-18(15)22/h3-12H,1-2H3.
What are the key properties of methyl 1-[chloro-(3-methylindol-1-yl)phosphanyl]indole-3-carboxylate?
methyl 1-[chloro-(3-methylindol-1-yl)phosphanyl]indole-3-carboxylate has a molecular weight of 370.78 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[chloro-(3-methylindol-1-yl)phosphanyl]indole-3-carboxylate is sourced from PubChem (CID 118517496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).