N-(1-benzylpyrrolidin-3-yl)-5-chloro-3-ethyl-1H-indole-2-carboxamide;(E)-but-2-enedioic acid

C26H28ClN3O5 — CID 167995934

IUPACN-(1-benzylpyrrolidin-3-yl)-5-chloro-3-ethyl-1H-indole-2-carboxamide;(E)-but-2-enedioic acid
SMILESCCc1c(C(=O)NC2CCN(Cc3ccccc3)C2)[nH]c2ccc(Cl)cc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H24ClN3O.C4H4O4/c1-2-18-19-12-16(23)8-9-20(19)25-21(18)22(27)24-17-10-11-26(14-17)13-15-6-4-3-5-7-15;5-3(6)1-2-4(7)8/h3-9,12,17,25H,2,10-11,13-14H2,1H3,(H,24,27);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMFTGSIJIKLIQHV-WLHGVMLRSA-N
MW497.98 g/mol
LogP4.10
Rot. Bonds7

About N-(1-benzylpyrrolidin-3-yl)-5-chloro-3-ethyl-1H-indole-2-carboxamide;(E)-but-2-enedioic acid

N-(1-benzylpyrrolidin-3-yl)-5-chloro-3-ethyl-1H-indole-2-carboxamide;(E)-but-2-enedioic acid (PubChem CID 167995934) has the molecular formula C26H28ClN3O5 and a molecular weight of 497.98 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-5-chloro-3-ethyl-1H-indole-2-carboxamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-5-chloro-3-ethyl-1H-indole-2-carboxamide;(E)-but-2-enedioic acid
PubChem CID167995934
Molecular FormulaC26H28ClN3O5
Molecular Weight497.98 g/mol
Exact Mass497.17
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-5-chloro-3-ethyl-1H-indole-2-carboxamide;(E)-but-2-enedioic acid
SMILESCCc1c(C(=O)NC2CCN(Cc3ccccc3)C2)[nH]c2ccc(Cl)cc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H24ClN3O.C4H4O4/c1-2-18-19-12-16(23)8-9-20(19)25-21(18)22(27)24-17-10-11-26(14-17)13-15-6-4-3-5-7-15;5-3(6)1-2-4(7)8/h3-9,12,17,25H,2,10-11,13-14H2,1H3,(H,24,27);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMFTGSIJIKLIQHV-WLHGVMLRSA-N
XLogP4.10
TPSA122.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-1-benzylpyrrolidin-3-yl]-5-chloro-3-ethyl-1H-indole-2-carboxamide
CID 91827723
N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-fluorobenzamide
CID 18156432
N-(1-benzylpiperidin-4-yl)-5-chloro-1H-indole-2-carboxamide
CID 2814764
4-acetyl-N-[(3S)-1-benzylpyrrolidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 40811412
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-chloropyridine-2-carboxamide
CID 9488581
N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-3-methyl-1H-indole-2-carboxamide
CID 46964182
5-chloro-3-[2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431042
ethyl 4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate
CID 113204728
5-chloro-3-ethyl-N-[2-(3-hydroxyphenyl)ethyl]-1H-indole-2-carboxamide
CID 118728584
2-amino-N-(1-benzylpyrrolidin-3-yl)-2-methylpentanamide
CID 60847713
4-amino-N-(1-benzylpyrrolidin-3-yl)benzamide
CID 21330045
(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 66565242

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-5-chloro-3-ethyl-1H-indole-2-carboxamide;(E)-but-2-enedioic acid?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-5-chloro-3-ethyl-1H-indole-2-carboxamide;(E)-but-2-enedioic acid (CID 167995934) is N-(1-benzylpyrrolidin-3-yl)-5-chloro-3-ethyl-1H-indole-2-carboxamide;(E)-but-2-enedioic acid.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-5-chloro-3-ethyl-1H-indole-2-carboxamide;(E)-but-2-enedioic acid?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-5-chloro-3-ethyl-1H-indole-2-carboxamide;(E)-but-2-enedioic acid is CCc1c(C(=O)NC2CCN(Cc3ccccc3)C2)[nH]c2ccc(Cl)cc12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-5-chloro-3-ethyl-1H-indole-2-carboxamide;(E)-but-2-enedioic acid?
The InChIKey is MFTGSIJIKLIQHV-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H24ClN3O.C4H4O4/c1-2-18-19-12-16(23)8-9-20(19)25-21(18)22(27)24-17-10-11-26(14-17)13-15-6-4-3-5-7-15;5-3(6)1-2-4(7)8/h3-9,12,17,25H,2,10-11,13-14H2,1H3,(H,24,27);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-5-chloro-3-ethyl-1H-indole-2-carboxamide;(E)-but-2-enedioic acid?
N-(1-benzylpyrrolidin-3-yl)-5-chloro-3-ethyl-1H-indole-2-carboxamide;(E)-but-2-enedioic acid has a molecular weight of 497.98 g/mol, XLogP of 4.10, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-5-chloro-3-ethyl-1H-indole-2-carboxamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 167995934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).