3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-naphthalen-1-ylindol-1-yl]methyl]benzoic acid

C33H32N2O4 — CID 70052393

IUPAC3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-naphthalen-1-ylindol-1-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCc1cn(Cc2cccc(C(=O)O)c2)c2ccc(-c3cccc4ccccc34)cc12
InChIInChI=1S/C33H32N2O4/c1-33(2,3)39-32(38)34-17-16-26-21-35(20-22-8-6-11-25(18-22)31(36)37)30-15-14-24(19-29(26)30)28-13-7-10-23-9-4-5-12-27(23)28/h4-15,18-19,21H,16-17,20H2,1-3H3,(H,34,38)(H,36,37)
InChIKeyYFJHUXIHKBGEPP-UHFFFAOYSA-N
MW520.63 g/mol
LogP7.28
Rot. Bonds7

About 3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-naphthalen-1-ylindol-1-yl]methyl]benzoic acid

3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-naphthalen-1-ylindol-1-yl]methyl]benzoic acid (PubChem CID 70052393) has the molecular formula C33H32N2O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is 3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-naphthalen-1-ylindol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-naphthalen-1-ylindol-1-yl]methyl]benzoic acid
PubChem CID70052393
Molecular FormulaC33H32N2O4
Molecular Weight520.63 g/mol
Exact Mass520.24
IUPAC Name3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-naphthalen-1-ylindol-1-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCc1cn(Cc2cccc(C(=O)O)c2)c2ccc(-c3cccc4ccccc34)cc12
InChIInChI=1S/C33H32N2O4/c1-33(2,3)39-32(38)34-17-16-26-21-35(20-22-8-6-11-25(18-22)31(36)37)30-15-14-24(19-29(26)30)28-13-7-10-23-9-4-5-12-27(23)28/h4-15,18-19,21H,16-17,20H2,1-3H3,(H,34,38)(H,36,37)
InChIKeyYFJHUXIHKBGEPP-UHFFFAOYSA-N
XLogP7.28
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-naphthalen-1-ylindol-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

methyl N-[2-(1-benzylindol-3-yl)ethyl]carbamate
CID 135031870
tert-butyl N-[[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]methyl]carbamate
CID 70053570
tert-butyl N-[2-(3-carbamoylphenyl)ethyl]carbamate
CID 137389832
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20780794
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalene-1-carboxylic acid
CID 69452864
tert-butyl N-[[3-(dimethylcarbamoyl)-1-methyl-6-naphthalen-1-ylindol-2-yl]methyl]carbamate
CID 170075780
tert-butyl N-[3-[3-[9-ethyl-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbazol-3-yl]phenyl]propyl]carbamate
CID 59268479
tert-butyl N-[2-[1-(2-chlorobenzoyl)indol-3-yl]ethyl]carbamate
CID 130436394
3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-phenylethyl)propanamide
CID 4247196
tert-butyl N-[2-[5-(4-benzoylphenyl)-1H-indol-3-yl]ethyl]carbamate
CID 70053183
N-[3-(2-aminoethyl)-5-naphthalen-1-ylindol-1-yl]-N-benzylacetamide
CID 70054163

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-naphthalen-1-ylindol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-naphthalen-1-ylindol-1-yl]methyl]benzoic acid (CID 70052393) is 3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-naphthalen-1-ylindol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-naphthalen-1-ylindol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-naphthalen-1-ylindol-1-yl]methyl]benzoic acid is CC(C)(C)OC(=O)NCCc1cn(Cc2cccc(C(=O)O)c2)c2ccc(-c3cccc4ccccc34)cc12.
What is the InChIKey of 3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-naphthalen-1-ylindol-1-yl]methyl]benzoic acid?
The InChIKey is YFJHUXIHKBGEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O4/c1-33(2,3)39-32(38)34-17-16-26-21-35(20-22-8-6-11-25(18-22)31(36)37)30-15-14-24(19-29(26)30)28-13-7-10-23-9-4-5-12-27(23)28/h4-15,18-19,21H,16-17,20H2,1-3H3,(H,34,38)(H,36,37).
What are the key properties of 3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-naphthalen-1-ylindol-1-yl]methyl]benzoic acid?
3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-naphthalen-1-ylindol-1-yl]methyl]benzoic acid has a molecular weight of 520.63 g/mol, XLogP of 7.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-naphthalen-1-ylindol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 70052393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).