N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]-1H-indole-6-carboxamide

C21H28N4O2 — CID 72857859

IUPACN-[(3R,5S)-5-(ethylcarbamoyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]-1H-indole-6-carboxamide
SMILESC/C=C(\C)CN1C[C@H](NC(=O)c2ccc3cc[nH]c3c2)C[C@H]1C(=O)NCC
InChIInChI=1S/C21H28N4O2/c1-4-14(3)12-25-13-17(11-19(25)21(27)22-5-2)24-20(26)16-7-6-15-8-9-23-18(15)10-16/h4,6-10,17,19,23H,5,11-13H2,1-3H3,(H,22,27)(H,24,26)/b14-4+/t17-,19+/m1/s1
InChIKeyFIKXBTXZUGHNQW-AHCNFZPHSA-N
MW368.48 g/mol
LogP2.44
Rot. Bonds6

About N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]-1H-indole-6-carboxamide

N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]-1H-indole-6-carboxamide (PubChem CID 72857859) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]-1H-indole-6-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-5-(ethylcarbamoyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]-1H-indole-6-carboxamide
PubChem CID72857859
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[(3R,5S)-5-(ethylcarbamoyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]-1H-indole-6-carboxamide
SMILESC/C=C(\C)CN1C[C@H](NC(=O)c2ccc3cc[nH]c3c2)C[C@H]1C(=O)NCC
InChIInChI=1S/C21H28N4O2/c1-4-14(3)12-25-13-17(11-19(25)21(27)22-5-2)24-20(26)16-7-6-15-8-9-23-18(15)10-16/h4,6-10,17,19,23H,5,11-13H2,1-3H3,(H,22,27)(H,24,26)/b14-4+/t17-,19+/m1/s1
InChIKeyFIKXBTXZUGHNQW-AHCNFZPHSA-N
XLogP2.44
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]-1H-indole-6-carboxamide?
The IUPAC name of N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]-1H-indole-6-carboxamide (CID 72857859) is N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]-1H-indole-6-carboxamide.
What is the SMILES notation for N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]-1H-indole-6-carboxamide?
The canonical SMILES for N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]-1H-indole-6-carboxamide is C/C=C(\C)CN1C[C@H](NC(=O)c2ccc3cc[nH]c3c2)C[C@H]1C(=O)NCC.
What is the InChIKey of N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]-1H-indole-6-carboxamide?
The InChIKey is FIKXBTXZUGHNQW-AHCNFZPHSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-4-14(3)12-25-13-17(11-19(25)21(27)22-5-2)24-20(26)16-7-6-15-8-9-23-18(15)10-16/h4,6-10,17,19,23H,5,11-13H2,1-3H3,(H,22,27)(H,24,26)/b14-4+/t17-,19+/m1/s1.
What are the key properties of N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]-1H-indole-6-carboxamide?
N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]-1H-indole-6-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]-1H-indole-6-carboxamide is sourced from PubChem (CID 72857859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).