(2R)-1-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl]piperidine-2-carboxylic acid

C29H30N2O4 — CID 162666588

IUPAC(2R)-1-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2CCc3c(-c4ccccc4)cccc32)ccc1CN1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C29H30N2O4/c1-35-27-18-21(13-14-22(27)19-30-16-6-5-11-26(30)29(33)34)28(32)31-17-15-24-23(10-7-12-25(24)31)20-8-3-2-4-9-20/h2-4,7-10,12-14,18,26H,5-6,11,15-17,19H2,1H3,(H,33,34)/t26-/m1/s1
InChIKeyDKRDQDVPIAKSBC-AREMUKBSSA-N
MW470.57 g/mol
LogP5.00
Rot. Bonds6

About (2R)-1-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl]piperidine-2-carboxylic acid

(2R)-1-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 162666588) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is (2R)-1-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID162666588
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name(2R)-1-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2CCc3c(-c4ccccc4)cccc32)ccc1CN1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C29H30N2O4/c1-35-27-18-21(13-14-22(27)19-30-16-6-5-11-26(30)29(33)34)28(32)31-17-15-24-23(10-7-12-25(24)31)20-8-3-2-4-9-20/h2-4,7-10,12-14,18,26H,5-6,11,15-17,19H2,1H3,(H,33,34)/t26-/m1/s1
InChIKeyDKRDQDVPIAKSBC-AREMUKBSSA-N
XLogP5.00
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl]piperidine-2-carboxylic acid (CID 162666588) is (2R)-1-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl]piperidine-2-carboxylic acid is COc1cc(C(=O)N2CCc3c(-c4ccccc4)cccc32)ccc1CN1CCCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is DKRDQDVPIAKSBC-AREMUKBSSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-35-27-18-21(13-14-22(27)19-30-16-6-5-11-26(30)29(33)34)28(32)31-17-15-24-23(10-7-12-25(24)31)20-8-3-2-4-9-20/h2-4,7-10,12-14,18,26H,5-6,11,15-17,19H2,1H3,(H,33,34)/t26-/m1/s1.
What are the key properties of (2R)-1-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl]piperidine-2-carboxylic acid?
(2R)-1-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 470.57 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 162666588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).