4-benzoyl-N-[2-(benzylamino)ethyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carboxamide

C30H33N5O2 — CID 150242398

IUPAC4-benzoyl-N-[2-(benzylamino)ethyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carboxamide
SMILESO=C(NCCNCc1ccccc1)N1CCN(C(=O)c2ccccc2)C(Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C30H33N5O2/c36-29(24-11-5-2-6-12-24)35-18-17-34(30(37)32-16-15-31-20-23-9-3-1-4-10-23)22-26(35)19-25-21-33-28-14-8-7-13-27(25)28/h1-14,21,26,31,33H,15-20,22H2,(H,32,37)
InChIKeyFXULPZOBJFBDTI-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.04
Rot. Bonds8

About 4-benzoyl-N-[2-(benzylamino)ethyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carboxamide

4-benzoyl-N-[2-(benzylamino)ethyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carboxamide (PubChem CID 150242398) has the molecular formula C30H33N5O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 4-benzoyl-N-[2-(benzylamino)ethyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-benzoyl-N-[2-(benzylamino)ethyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carboxamide
PubChem CID150242398
Molecular FormulaC30H33N5O2
Molecular Weight495.63 g/mol
Exact Mass495.26
IUPAC Name4-benzoyl-N-[2-(benzylamino)ethyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carboxamide
SMILESO=C(NCCNCc1ccccc1)N1CCN(C(=O)c2ccccc2)C(Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C30H33N5O2/c36-29(24-11-5-2-6-12-24)35-18-17-34(30(37)32-16-15-31-20-23-9-3-1-4-10-23)22-26(35)19-25-21-33-28-14-8-7-13-27(25)28/h1-14,21,26,31,33H,15-20,22H2,(H,32,37)
InChIKeyFXULPZOBJFBDTI-UHFFFAOYSA-N
XLogP4.04
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone
CID 113086415
N-(2-benzamidoethyl)-4-[2-(1H-indol-3-yl)acetyl]piperazine-1-carboxamide
CID 55923111
[(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 54406912
N-[4-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 54452917
(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde
CID 90744706
N-benzyl-2-(1H-indol-3-yl)ethanamine;oxalic acid
CID 17367556
1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 74004477
3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanal
CID 87940298
(E)-1-[4-[3-amino-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride
CID 67596923
benzyl 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetate
CID 86753900
(3-chlorophenyl)-[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 113086444
[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113086455

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[2-(benzylamino)ethyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of 4-benzoyl-N-[2-(benzylamino)ethyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carboxamide (CID 150242398) is 4-benzoyl-N-[2-(benzylamino)ethyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-benzoyl-N-[2-(benzylamino)ethyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-benzoyl-N-[2-(benzylamino)ethyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carboxamide is O=C(NCCNCc1ccccc1)N1CCN(C(=O)c2ccccc2)C(Cc2c[nH]c3ccccc23)C1.
What is the InChIKey of 4-benzoyl-N-[2-(benzylamino)ethyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carboxamide?
The InChIKey is FXULPZOBJFBDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2/c36-29(24-11-5-2-6-12-24)35-18-17-34(30(37)32-16-15-31-20-23-9-3-1-4-10-23)22-26(35)19-25-21-33-28-14-8-7-13-27(25)28/h1-14,21,26,31,33H,15-20,22H2,(H,32,37).
What are the key properties of 4-benzoyl-N-[2-(benzylamino)ethyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carboxamide?
4-benzoyl-N-[2-(benzylamino)ethyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carboxamide has a molecular weight of 495.63 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[2-(benzylamino)ethyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 150242398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).