ethyl 2-[3-[[cyclopropyl-[(3R,4S)-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]methyl]indol-1-yl]acetate

C34H37N3O3 — CID 11555610

IUPACethyl 2-[3-[[cyclopropyl-[(3R,4S)-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]methyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cccc(-c3ccccc3)c2)C2CC2)c2ccccc21
InChIInChI=1S/C34H37N3O3/c1-2-40-33(38)23-36-21-27(30-13-6-7-14-32(30)36)22-37(28-15-16-28)34(39)31-20-35-18-17-29(31)26-12-8-11-25(19-26)24-9-4-3-5-10-24/h3-14,19,21,28-29,31,35H,2,15-18,20,22-23H2,1H3/t29-,31+/m1/s1
InChIKeyYUYDMFWZXUXVAH-VEEOACQBSA-N
MW535.69 g/mol
LogP5.76
Rot. Bonds9

About ethyl 2-[3-[[cyclopropyl-[(3R,4S)-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]methyl]indol-1-yl]acetate

ethyl 2-[3-[[cyclopropyl-[(3R,4S)-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]methyl]indol-1-yl]acetate (PubChem CID 11555610) has the molecular formula C34H37N3O3 and a molecular weight of 535.69 g/mol. Its IUPAC name is ethyl 2-[3-[[cyclopropyl-[(3R,4S)-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]methyl]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[cyclopropyl-[(3R,4S)-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]methyl]indol-1-yl]acetate
PubChem CID11555610
Molecular FormulaC34H37N3O3
Molecular Weight535.69 g/mol
Exact Mass535.28
IUPAC Nameethyl 2-[3-[[cyclopropyl-[(3R,4S)-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]methyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cccc(-c3ccccc3)c2)C2CC2)c2ccccc21
InChIInChI=1S/C34H37N3O3/c1-2-40-33(38)23-36-21-27(30-13-6-7-14-32(30)36)22-37(28-15-16-28)34(39)31-20-35-18-17-29(31)26-12-8-11-25(19-26)24-9-4-3-5-10-24/h3-14,19,21,28-29,31,35H,2,15-18,20,22-23H2,1H3/t29-,31+/m1/s1
InChIKeyYUYDMFWZXUXVAH-VEEOACQBSA-N
XLogP5.76
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[cyclopropyl-[(3R,4S)-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]methyl]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[[cyclopropyl-[(3R,4S)-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]methyl]indol-1-yl]acetate (CID 11555610) is ethyl 2-[3-[[cyclopropyl-[(3R,4S)-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]methyl]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[[cyclopropyl-[(3R,4S)-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]methyl]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[[cyclopropyl-[(3R,4S)-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]methyl]indol-1-yl]acetate is CCOC(=O)Cn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cccc(-c3ccccc3)c2)C2CC2)c2ccccc21.
What is the InChIKey of ethyl 2-[3-[[cyclopropyl-[(3R,4S)-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]methyl]indol-1-yl]acetate?
The InChIKey is YUYDMFWZXUXVAH-VEEOACQBSA-N. The full InChI is InChI=1S/C34H37N3O3/c1-2-40-33(38)23-36-21-27(30-13-6-7-14-32(30)36)22-37(28-15-16-28)34(39)31-20-35-18-17-29(31)26-12-8-11-25(19-26)24-9-4-3-5-10-24/h3-14,19,21,28-29,31,35H,2,15-18,20,22-23H2,1H3/t29-,31+/m1/s1.
What are the key properties of ethyl 2-[3-[[cyclopropyl-[(3R,4S)-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]methyl]indol-1-yl]acetate?
ethyl 2-[3-[[cyclopropyl-[(3R,4S)-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]methyl]indol-1-yl]acetate has a molecular weight of 535.69 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[cyclopropyl-[(3R,4S)-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]methyl]indol-1-yl]acetate is sourced from PubChem (CID 11555610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).