ethyl 1-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-benzylazepane-3-carboxylate

C27H33N3O3 — CID 10814709

IUPACethyl 1-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-benzylazepane-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCCCN(C(=O)[C@H](N)Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C27H33N3O3/c1-2-33-26(32)27(17-20-10-4-3-5-11-20)14-8-9-15-30(19-27)25(31)23(28)16-21-18-29-24-13-7-6-12-22(21)24/h3-7,10-13,18,23,29H,2,8-9,14-17,19,28H2,1H3/t23-,27?/m1/s1
InChIKeyULPSTBLDMBWUDW-BRIWLPCBSA-N
MW447.58 g/mol
LogP3.84
Rot. Bonds7

About ethyl 1-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-benzylazepane-3-carboxylate

ethyl 1-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-benzylazepane-3-carboxylate (PubChem CID 10814709) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is ethyl 1-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-benzylazepane-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-benzylazepane-3-carboxylate
PubChem CID10814709
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Nameethyl 1-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-benzylazepane-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCCCN(C(=O)[C@H](N)Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C27H33N3O3/c1-2-33-26(32)27(17-20-10-4-3-5-11-20)14-8-9-15-30(19-27)25(31)23(28)16-21-18-29-24-13-7-6-12-22(21)24/h3-7,10-13,18,23,29H,2,8-9,14-17,19,28H2,1H3/t23-,27?/m1/s1
InChIKeyULPSTBLDMBWUDW-BRIWLPCBSA-N
XLogP3.84
TPSA88.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-benzyl-N',N'-dimethylpiperidine-3-carbohydrazide
CID 69019697
(2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 119955806
(2S)-2-amino-3-(1H-indol-3-yl)-1-piperidin-1-ylpropan-1-one
CID 770507
(2S)-2-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119957351
2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(2,2-dimethylpropanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 126551693
2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(2,2-dimethylbutanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 126565929
ethyl 3-benzyl-1-(ethylcarbamoyl)piperidine-3-carboxylate
CID 45244971
2-amino-N-[(2S)-1-[(3S)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 124603196
[1-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carbonyl]-(dimethylamino)-methylazanium
CID 153098489
ethyl 3-benzyl-1-(pyrazolidine-4-carbonyl)piperidine-3-carboxylate
CID 74324679
(2S)-2-amino-3-(1H-indol-3-yl)-1-(3-methoxypiperidin-1-yl)propan-1-one
CID 119956655
(2S)-2-amino-3-(1H-indol-3-yl)-1-(4-propan-2-ylazepan-1-yl)propan-1-one;hydrochloride
CID 119957426

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-benzylazepane-3-carboxylate?
The IUPAC name of ethyl 1-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-benzylazepane-3-carboxylate (CID 10814709) is ethyl 1-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-benzylazepane-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-benzylazepane-3-carboxylate?
The canonical SMILES for ethyl 1-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-benzylazepane-3-carboxylate is CCOC(=O)C1(Cc2ccccc2)CCCCN(C(=O)[C@H](N)Cc2c[nH]c3ccccc23)C1.
What is the InChIKey of ethyl 1-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-benzylazepane-3-carboxylate?
The InChIKey is ULPSTBLDMBWUDW-BRIWLPCBSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-2-33-26(32)27(17-20-10-4-3-5-11-20)14-8-9-15-30(19-27)25(31)23(28)16-21-18-29-24-13-7-6-12-22(21)24/h3-7,10-13,18,23,29H,2,8-9,14-17,19,28H2,1H3/t23-,27?/m1/s1.
What are the key properties of ethyl 1-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-benzylazepane-3-carboxylate?
ethyl 1-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-benzylazepane-3-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-benzylazepane-3-carboxylate is sourced from PubChem (CID 10814709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).