2-[2,7a-dimethyl-1-[4-[(1-methyl-3,4,4a,8a-tetrahydro-2H-quinolin-2-yl)methoxy]benzoyl]-7H-indol-4-yl]acetic acid

C30H34N2O4 — CID 163741671

IUPAC2-[2,7a-dimethyl-1-[4-[(1-methyl-3,4,4a,8a-tetrahydro-2H-quinolin-2-yl)methoxy]benzoyl]-7H-indol-4-yl]acetic acid
SMILESCC1=CC2=C(CC(=O)O)C=CCC2(C)N1C(=O)c1ccc(OCC2CCC3C=CC=CC3N2C)cc1
InChIInChI=1S/C30H34N2O4/c1-20-17-26-23(18-28(33)34)8-6-16-30(26,2)32(20)29(35)22-11-14-25(15-12-22)36-19-24-13-10-21-7-4-5-9-27(21)31(24)3/h4-9,11-12,14-15,17,21,24,27H,10,13,16,18-19H2,1-3H3,(H,33,34)
InChIKeyLIHVPRUWGDKSMS-UHFFFAOYSA-N
MW486.61 g/mol
LogP5.12
Rot. Bonds6

About 2-[2,7a-dimethyl-1-[4-[(1-methyl-3,4,4a,8a-tetrahydro-2H-quinolin-2-yl)methoxy]benzoyl]-7H-indol-4-yl]acetic acid

2-[2,7a-dimethyl-1-[4-[(1-methyl-3,4,4a,8a-tetrahydro-2H-quinolin-2-yl)methoxy]benzoyl]-7H-indol-4-yl]acetic acid (PubChem CID 163741671) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-[2,7a-dimethyl-1-[4-[(1-methyl-3,4,4a,8a-tetrahydro-2H-quinolin-2-yl)methoxy]benzoyl]-7H-indol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2,7a-dimethyl-1-[4-[(1-methyl-3,4,4a,8a-tetrahydro-2H-quinolin-2-yl)methoxy]benzoyl]-7H-indol-4-yl]acetic acid
PubChem CID163741671
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name2-[2,7a-dimethyl-1-[4-[(1-methyl-3,4,4a,8a-tetrahydro-2H-quinolin-2-yl)methoxy]benzoyl]-7H-indol-4-yl]acetic acid
SMILESCC1=CC2=C(CC(=O)O)C=CCC2(C)N1C(=O)c1ccc(OCC2CCC3C=CC=CC3N2C)cc1
InChIInChI=1S/C30H34N2O4/c1-20-17-26-23(18-28(33)34)8-6-16-30(26,2)32(20)29(35)22-11-14-25(15-12-22)36-19-24-13-10-21-7-4-5-9-27(21)31(24)3/h4-9,11-12,14-15,17,21,24,27H,10,13,16,18-19H2,1-3H3,(H,33,34)
InChIKeyLIHVPRUWGDKSMS-UHFFFAOYSA-N
XLogP5.12
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2,7a-dimethyl-1-[4-[(1-methyl-3,4,4a,8a-tetrahydro-2H-quinolin-2-yl)methoxy]benzoyl]-7H-indol-4-yl]acetic acid with MolForge

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Related Compounds

2-[1-[4-[(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]benzoyl]-2,7a-dimethyl-7H-indol-4-yl]acetic acid
CID 142084516
(3S,4S)-1-[4-(cyclopropylmethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952218
[4-(cyclopropylmethoxy)phenyl] acetate
CID 91264469
(2,2-dimethylmorpholin-4-yl)-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone
CID 97090718
(3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 125134053
4-[[(2R)-1-(4-methylbenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide
CID 92900722
[4-(cyclopropylmethoxy)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645875
2-cyclopropyl-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone
CID 163339605
2-[4-[4-(2-methyl-5-oxo-4-phenylmorpholin-2-yl)piperidine-1-carbonyl]phenoxy]acetic acid
CID 110160256
2-[1-[4-[[(2S)-4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
CID 10116922
[1-[(2,2-dimethyl-3H-1-benzoxepin-8-yl)oxymethyl]-2-hydroxy-2,6,9a-trimethyl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-7-yl] acetate
CID 155108097
1-[4-(cyclopropylmethoxy)benzoyl]piperidine-3-carboxylic acid
CID 119167329

Frequently Asked Questions

What is the IUPAC name of 2-[2,7a-dimethyl-1-[4-[(1-methyl-3,4,4a,8a-tetrahydro-2H-quinolin-2-yl)methoxy]benzoyl]-7H-indol-4-yl]acetic acid?
The IUPAC name of 2-[2,7a-dimethyl-1-[4-[(1-methyl-3,4,4a,8a-tetrahydro-2H-quinolin-2-yl)methoxy]benzoyl]-7H-indol-4-yl]acetic acid (CID 163741671) is 2-[2,7a-dimethyl-1-[4-[(1-methyl-3,4,4a,8a-tetrahydro-2H-quinolin-2-yl)methoxy]benzoyl]-7H-indol-4-yl]acetic acid.
What is the SMILES notation for 2-[2,7a-dimethyl-1-[4-[(1-methyl-3,4,4a,8a-tetrahydro-2H-quinolin-2-yl)methoxy]benzoyl]-7H-indol-4-yl]acetic acid?
The canonical SMILES for 2-[2,7a-dimethyl-1-[4-[(1-methyl-3,4,4a,8a-tetrahydro-2H-quinolin-2-yl)methoxy]benzoyl]-7H-indol-4-yl]acetic acid is CC1=CC2=C(CC(=O)O)C=CCC2(C)N1C(=O)c1ccc(OCC2CCC3C=CC=CC3N2C)cc1.
What is the InChIKey of 2-[2,7a-dimethyl-1-[4-[(1-methyl-3,4,4a,8a-tetrahydro-2H-quinolin-2-yl)methoxy]benzoyl]-7H-indol-4-yl]acetic acid?
The InChIKey is LIHVPRUWGDKSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-20-17-26-23(18-28(33)34)8-6-16-30(26,2)32(20)29(35)22-11-14-25(15-12-22)36-19-24-13-10-21-7-4-5-9-27(21)31(24)3/h4-9,11-12,14-15,17,21,24,27H,10,13,16,18-19H2,1-3H3,(H,33,34).
What are the key properties of 2-[2,7a-dimethyl-1-[4-[(1-methyl-3,4,4a,8a-tetrahydro-2H-quinolin-2-yl)methoxy]benzoyl]-7H-indol-4-yl]acetic acid?
2-[2,7a-dimethyl-1-[4-[(1-methyl-3,4,4a,8a-tetrahydro-2H-quinolin-2-yl)methoxy]benzoyl]-7H-indol-4-yl]acetic acid has a molecular weight of 486.61 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7a-dimethyl-1-[4-[(1-methyl-3,4,4a,8a-tetrahydro-2H-quinolin-2-yl)methoxy]benzoyl]-7H-indol-4-yl]acetic acid is sourced from PubChem (CID 163741671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).