ethyl 1-[(2R)-2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylate

C26H29BrN4O4 — CID 98363170

IUPACethyl 1-[(2R)-2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C26H29BrN4O4/c1-2-35-25(33)17-11-13-31(14-12-17)24(32)23(15-18-16-28-22-6-4-3-5-21(18)22)30-26(34)29-20-9-7-19(27)8-10-20/h3-10,16-17,23,28H,2,11-15H2,1H3,(H2,29,30,34)/t23-/m1/s1
InChIKeyRULNAVVAQPAYPZ-HSZRJFAPSA-N
MW541.45 g/mol
LogP4.46
Rot. Bonds7

About ethyl 1-[(2R)-2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylate

ethyl 1-[(2R)-2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylate (PubChem CID 98363170) has the molecular formula C26H29BrN4O4 and a molecular weight of 541.45 g/mol. Its IUPAC name is ethyl 1-[(2R)-2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2R)-2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylate
PubChem CID98363170
Molecular FormulaC26H29BrN4O4
Molecular Weight541.45 g/mol
Exact Mass540.14
IUPAC Nameethyl 1-[(2R)-2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C26H29BrN4O4/c1-2-35-25(33)17-11-13-31(14-12-17)24(32)23(15-18-16-28-22-6-4-3-5-21(18)22)30-26(34)29-20-9-7-19(27)8-10-20/h3-10,16-17,23,28H,2,11-15H2,1H3,(H2,29,30,34)/t23-/m1/s1
InChIKeyRULNAVVAQPAYPZ-HSZRJFAPSA-N
XLogP4.46
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.45
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[(2R)-2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-(4-bromophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea
CID 42707350
4-[2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 42657171
1-(4-ethoxyphenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea
CID 42707354
N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide
CID 110286467
N-[3-(1H-indol-3-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]acetamide
CID 55981658
ethyl 1-[4-(1H-indol-3-yl)butanoyl]piperidine-4-carboxylate
CID 35512444
N-(1,3-benzodioxol-5-yl)-1-[(2R)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide
CID 34452964
N-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide
CID 34452958
1-[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]-N-methylpiperidine-4-carboxamide
CID 55520175
1-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylurea
CID 42707349
N-[3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylpropanamide
CID 42698643
N-[1-(azepan-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647817

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2R)-2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylate (CID 98363170) is ethyl 1-[(2R)-2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2R)-2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2R)-2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Br)cc2)CC1.
What is the InChIKey of ethyl 1-[(2R)-2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylate?
The InChIKey is RULNAVVAQPAYPZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29BrN4O4/c1-2-35-25(33)17-11-13-31(14-12-17)24(32)23(15-18-16-28-22-6-4-3-5-21(18)22)30-26(34)29-20-9-7-19(27)8-10-20/h3-10,16-17,23,28H,2,11-15H2,1H3,(H2,29,30,34)/t23-/m1/s1.
What are the key properties of ethyl 1-[(2R)-2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylate?
ethyl 1-[(2R)-2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylate has a molecular weight of 541.45 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2R)-2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 98363170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).