N-[(1S,3R)-3-[[3-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide

C31H39N5O2 — CID 155077096

IUPACN-[(1S,3R)-3-[[3-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
SMILESC#CCCC1(CCOc2cccc(CN[C@@H]3CCC[C@H](N(CC)C(=O)c4cc5ccccc5[nH]4)C3)c2)NN1
InChIInChI=1S/C31H39N5O2/c1-3-5-16-31(34-35-31)17-18-38-27-14-8-10-23(19-27)22-32-25-12-9-13-26(21-25)36(4-2)30(37)29-20-24-11-6-7-15-28(24)33-29/h1,6-8,10-11,14-15,19-20,25-26,32-35H,4-5,9,12-13,16-18,21-22H2,2H3/t25-,26+/m1/s1
InChIKeyALHZNRSSWBKTQF-FTJBHMTQSA-N
MW513.69 g/mol
LogP4.72
Rot. Bonds12

About N-[(1S,3R)-3-[[3-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide

N-[(1S,3R)-3-[[3-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide (PubChem CID 155077096) has the molecular formula C31H39N5O2 and a molecular weight of 513.69 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[3-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-[[3-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
PubChem CID155077096
Molecular FormulaC31H39N5O2
Molecular Weight513.69 g/mol
Exact Mass513.31
IUPAC NameN-[(1S,3R)-3-[[3-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
SMILESC#CCCC1(CCOc2cccc(CN[C@@H]3CCC[C@H](N(CC)C(=O)c4cc5ccccc5[nH]4)C3)c2)NN1
InChIInChI=1S/C31H39N5O2/c1-3-5-16-31(34-35-31)17-18-38-27-14-8-10-23(19-27)22-32-25-12-9-13-26(21-25)36(4-2)30(37)29-20-24-11-6-7-15-28(24)33-29/h1,6-8,10-11,14-15,19-20,25-26,32-35H,4-5,9,12-13,16-18,21-22H2,2H3/t25-,26+/m1/s1
InChIKeyALHZNRSSWBKTQF-FTJBHMTQSA-N
XLogP4.72
TPSA101.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.69
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(1S,3R)-3-[[3-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[(1S,3R)-3-[[4-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 155076800
N-ethyl-N-[3-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135170971
N-ethyl-N-[(1S)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135171023
N-ethyl-N-[(1S,3R)-3-[[3-(4-ethynylbenzoyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135156924
N-ethyl-N-[(1S,3R)-3-(pyridin-3-ylmethylamino)cyclohexyl]-1H-indole-2-carboxamide
CID 155076755
N-[(1S,3R)-3-[(4-amino-3-methylphenyl)methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 135171020
N-ethyl-N-[(1S,3R)-3-[[4-(methyldiazenyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 170113162
N-ethyl-N-[(1S,3R)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135170990
N-[(1S)-3-[[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]phenyl]methylamino]cyclohex-2-en-1-yl]-N-ethyl-1H-indole-2-carboxamide
CID 155076962
tert-butyl N-[(1R,3S)-3-[ethyl(1H-indole-2-carbonyl)amino]cyclohexyl]carbamate
CID 135170778
6-azido-N-ethyl-N-[(1S,3R)-3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide
CID 135171103
N-[(5S)-5-(benzylamino)oxan-3-yl]-N-ethyl-1H-indole-2-carboxamide
CID 135171025

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[[3-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(1S,3R)-3-[[3-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide (CID 155077096) is N-[(1S,3R)-3-[[3-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(1S,3R)-3-[[3-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1S,3R)-3-[[3-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide is C#CCCC1(CCOc2cccc(CN[C@@H]3CCC[C@H](N(CC)C(=O)c4cc5ccccc5[nH]4)C3)c2)NN1.
What is the InChIKey of N-[(1S,3R)-3-[[3-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide?
The InChIKey is ALHZNRSSWBKTQF-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H39N5O2/c1-3-5-16-31(34-35-31)17-18-38-27-14-8-10-23(19-27)22-32-25-12-9-13-26(21-25)36(4-2)30(37)29-20-24-11-6-7-15-28(24)33-29/h1,6-8,10-11,14-15,19-20,25-26,32-35H,4-5,9,12-13,16-18,21-22H2,2H3/t25-,26+/m1/s1.
What are the key properties of N-[(1S,3R)-3-[[3-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide?
N-[(1S,3R)-3-[[3-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide has a molecular weight of 513.69 g/mol, XLogP of 4.72, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[[3-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide is sourced from PubChem (CID 155077096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).