methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate

C30H32N4O4 — CID 4019750

IUPACmethyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H32N4O4/c1-37-23-13-14-24-25(19-23)31-28(30(36)38-2)27(24)32-26(35)20-33-15-17-34(18-16-33)29(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19,29,31H,15-18,20H2,1-2H3,(H,32,35)
InChIKeyQEYYGOFVCOGNSE-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.31
Rot. Bonds8

About methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate

methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate (PubChem CID 4019750) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
PubChem CID4019750
Molecular FormulaC30H32N4O4
Molecular Weight512.61 g/mol
Exact Mass512.24
IUPAC Namemethyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H32N4O4/c1-37-23-13-14-24-25(19-23)31-28(30(36)38-2)27(24)32-26(35)20-33-15-17-34(18-16-33)29(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19,29,31H,15-18,20H2,1-2H3,(H,32,35)
InChIKeyQEYYGOFVCOGNSE-UHFFFAOYSA-N
XLogP4.31
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate with MolForge

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Related Compounds

methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
CID 4678285
methyl 6-methoxy-3-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 3817799
methyl 6-methoxy-3-[[2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 51454451
methyl 6-methoxy-3-[[2-[(3S)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 40954922
methyl 3-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
CID 5127951
methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 56689811
methyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 658228
methyl 3-[[2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate
CID 40937306
methyl 3-(benzylcarbamothioylamino)-6-methoxy-1H-indole-2-carboxylate
CID 5135430
methyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate
CID 7530140
ethyl 3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3470366
ethyl 3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3343079

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate (CID 4019750) is methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate?
The InChIKey is QEYYGOFVCOGNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4/c1-37-23-13-14-24-25(19-23)31-28(30(36)38-2)27(24)32-26(35)20-33-15-17-34(18-16-33)29(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19,29,31H,15-18,20H2,1-2H3,(H,32,35).
What are the key properties of methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate?
methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 4019750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).