3-[C-ethyl-N-[1-(1-propan-2-ylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-1H-indole-5-carboxamide

C26H34N6O3 — CID 170980439

IUPAC3-[C-ethyl-N-[1-(1-propan-2-ylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-1H-indole-5-carboxamide
SMILESCC/C(=N\c1cnn(C2CN(C(C)C)C2)c1)c1c(O)[nH]c2ccc(C(=O)NC[C@H]3CCCO3)cc12
InChIInChI=1S/C26H34N6O3/c1-4-22(29-18-11-28-32(13-18)19-14-31(15-19)16(2)3)24-21-10-17(7-8-23(21)30-26(24)34)25(33)27-12-20-6-5-9-35-20/h7-8,10-11,13,16,19-20,30,34H,4-6,9,12,14-15H2,1-3H3,(H,27,33)/b29-22+/t20-/m1/s1
InChIKeyFVEQIISNMSRUSI-KSHBMVRASA-N
MW478.60 g/mol
LogP3.77
Rot. Bonds8

About 3-[C-ethyl-N-[1-(1-propan-2-ylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-1H-indole-5-carboxamide

3-[C-ethyl-N-[1-(1-propan-2-ylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-1H-indole-5-carboxamide (PubChem CID 170980439) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is 3-[C-ethyl-N-[1-(1-propan-2-ylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-[C-ethyl-N-[1-(1-propan-2-ylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-1H-indole-5-carboxamide
PubChem CID170980439
Molecular FormulaC26H34N6O3
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC Name3-[C-ethyl-N-[1-(1-propan-2-ylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-1H-indole-5-carboxamide
SMILESCC/C(=N\c1cnn(C2CN(C(C)C)C2)c1)c1c(O)[nH]c2ccc(C(=O)NC[C@H]3CCCO3)cc12
InChIInChI=1S/C26H34N6O3/c1-4-22(29-18-11-28-32(13-18)19-14-31(15-19)16(2)3)24-21-10-17(7-8-23(21)30-26(24)34)25(33)27-12-20-6-5-9-35-20/h7-8,10-11,13,16,19-20,30,34H,4-6,9,12,14-15H2,1-3H3,(H,27,33)/b29-22+/t20-/m1/s1
InChIKeyFVEQIISNMSRUSI-KSHBMVRASA-N
XLogP3.77
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[C-ethyl-N-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-methyl-1H-indole-5-carboxamide
CID 170980361
3-[C-ethyl-N-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
CID 170980468
3-[N-[1-(difluoromethyl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide
CID 170980354
6-methyl-N-(oxolan-2-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 4786373
(2S)-2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 95305228
3-(C-ethyl-N-pyridin-3-ylcarbonimidoyl)-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
CID 170980308
N-(oxolan-2-ylmethyl)-2-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 110765626
N-[[(2S)-oxolan-2-yl]methyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 94812050
N-[[(2R)-oxolan-2-yl]methyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 94812051
3-[C-ethyl-N-(2-propan-2-yl-1,5-dihydropyrazol-4-yl)carbonimidoyl]-2-hydroxy-N-[(1-methoxycyclopropyl)methyl]-1H-indole-5-carboxamide
CID 170980425
N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazole-3-carboxamide
CID 146131521
N-(oxolan-2-ylmethyl)-1H-indole-5-carboxamide
CID 63717299

Frequently Asked Questions

What is the IUPAC name of 3-[C-ethyl-N-[1-(1-propan-2-ylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-1H-indole-5-carboxamide?
The IUPAC name of 3-[C-ethyl-N-[1-(1-propan-2-ylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-1H-indole-5-carboxamide (CID 170980439) is 3-[C-ethyl-N-[1-(1-propan-2-ylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[C-ethyl-N-[1-(1-propan-2-ylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-1H-indole-5-carboxamide?
The canonical SMILES for 3-[C-ethyl-N-[1-(1-propan-2-ylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-1H-indole-5-carboxamide is CC/C(=N\c1cnn(C2CN(C(C)C)C2)c1)c1c(O)[nH]c2ccc(C(=O)NC[C@H]3CCCO3)cc12.
What is the InChIKey of 3-[C-ethyl-N-[1-(1-propan-2-ylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-1H-indole-5-carboxamide?
The InChIKey is FVEQIISNMSRUSI-KSHBMVRASA-N. The full InChI is InChI=1S/C26H34N6O3/c1-4-22(29-18-11-28-32(13-18)19-14-31(15-19)16(2)3)24-21-10-17(7-8-23(21)30-26(24)34)25(33)27-12-20-6-5-9-35-20/h7-8,10-11,13,16,19-20,30,34H,4-6,9,12,14-15H2,1-3H3,(H,27,33)/b29-22+/t20-/m1/s1.
What are the key properties of 3-[C-ethyl-N-[1-(1-propan-2-ylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-1H-indole-5-carboxamide?
3-[C-ethyl-N-[1-(1-propan-2-ylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-1H-indole-5-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-ethyl-N-[1-(1-propan-2-ylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 170980439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).