methyl 4-[3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-phenylindol-1-yl]butanoate

C28H34N2O4 — CID 174604972

IUPACmethyl 4-[3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-phenylindol-1-yl]butanoate
SMILESCOC(=O)CCCn1cc(CN(C(=O)OC(C)(C)C)C2CC2)c2c(-c3ccccc3)cccc21
InChIInChI=1S/C28H34N2O4/c1-28(2,3)34-27(32)30(22-15-16-22)19-21-18-29(17-9-14-25(31)33-4)24-13-8-12-23(26(21)24)20-10-6-5-7-11-20/h5-8,10-13,18,22H,9,14-17,19H2,1-4H3
InChIKeyWQOWFZNCPGPBEM-UHFFFAOYSA-N
MW462.59 g/mol
LogP6.16
Rot. Bonds8

About methyl 4-[3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-phenylindol-1-yl]butanoate

methyl 4-[3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-phenylindol-1-yl]butanoate (PubChem CID 174604972) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is methyl 4-[3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-phenylindol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-phenylindol-1-yl]butanoate
PubChem CID174604972
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Namemethyl 4-[3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-phenylindol-1-yl]butanoate
SMILESCOC(=O)CCCn1cc(CN(C(=O)OC(C)(C)C)C2CC2)c2c(-c3ccccc3)cccc21
InChIInChI=1S/C28H34N2O4/c1-28(2,3)34-27(32)30(22-15-16-22)19-21-18-29(17-9-14-25(31)33-4)24-13-8-12-23(26(21)24)20-10-6-5-7-11-20/h5-8,10-13,18,22H,9,14-17,19H2,1-4H3
InChIKeyWQOWFZNCPGPBEM-UHFFFAOYSA-N
XLogP6.16
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-phenylindol-1-yl]butanoate with MolForge

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Related Compounds

tert-butyl N-[[4-benzyl-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropylcarbamate
CID 59494459
tert-butyl 2-[cyclopropyl-[[1-(3-methoxypropyl)-4-phenylpyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate
CID 59494183
methyl 2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67008317
tert-butyl N-cyclopropyl-N-[3-[(3-phenylthiophene-2-carbonyl)amino]propyl]carbamate
CID 60518663
tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 162786554
methyl 2-[(1-benzylpiperidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67597365
tert-butyl N-[5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate
CID 69066986
3-[3-[[cyclopropyl-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carbonyl]amino]methyl]indol-1-yl]propylcarbamic acid
CID 126583328
2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethylcarbamic acid
CID 141222095
methyl N-[2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethyl]-N-methylcarbamate
CID 59494910
tert-butyl (6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate
CID 59494341
tert-butyl 4-(3-bromophenyl)-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177407

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-phenylindol-1-yl]butanoate?
The IUPAC name of methyl 4-[3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-phenylindol-1-yl]butanoate (CID 174604972) is methyl 4-[3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-phenylindol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-phenylindol-1-yl]butanoate?
The canonical SMILES for methyl 4-[3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-phenylindol-1-yl]butanoate is COC(=O)CCCn1cc(CN(C(=O)OC(C)(C)C)C2CC2)c2c(-c3ccccc3)cccc21.
What is the InChIKey of methyl 4-[3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-phenylindol-1-yl]butanoate?
The InChIKey is WQOWFZNCPGPBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-28(2,3)34-27(32)30(22-15-16-22)19-21-18-29(17-9-14-25(31)33-4)24-13-8-12-23(26(21)24)20-10-6-5-7-11-20/h5-8,10-13,18,22H,9,14-17,19H2,1-4H3.
What are the key properties of methyl 4-[3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-phenylindol-1-yl]butanoate?
methyl 4-[3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-phenylindol-1-yl]butanoate has a molecular weight of 462.59 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-phenylindol-1-yl]butanoate is sourced from PubChem (CID 174604972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).