1-[3-[1-(3,7-dimethyl-1H-indole-2-carbonyl)azepan-3-yl]azetidin-1-yl]-2-pyridin-3-ylethanone

C27H32N4O2 — CID 167855396

IUPAC1-[3-[1-(3,7-dimethyl-1H-indole-2-carbonyl)azepan-3-yl]azetidin-1-yl]-2-pyridin-3-ylethanone
SMILESCc1c(C(=O)N2CCCCC(C3CN(C(=O)Cc4cccnc4)C3)C2)[nH]c2c(C)cccc12
InChIInChI=1S/C27H32N4O2/c1-18-7-5-10-23-19(2)26(29-25(18)23)27(33)30-12-4-3-9-21(15-30)22-16-31(17-22)24(32)13-20-8-6-11-28-14-20/h5-8,10-11,14,21-22,29H,3-4,9,12-13,15-17H2,1-2H3
InChIKeyGYWKLIAJWWUOEF-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.12
Rot. Bonds4

About 1-[3-[1-(3,7-dimethyl-1H-indole-2-carbonyl)azepan-3-yl]azetidin-1-yl]-2-pyridin-3-ylethanone

1-[3-[1-(3,7-dimethyl-1H-indole-2-carbonyl)azepan-3-yl]azetidin-1-yl]-2-pyridin-3-ylethanone (PubChem CID 167855396) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[3-[1-(3,7-dimethyl-1H-indole-2-carbonyl)azepan-3-yl]azetidin-1-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[3-[1-(3,7-dimethyl-1H-indole-2-carbonyl)azepan-3-yl]azetidin-1-yl]-2-pyridin-3-ylethanone
PubChem CID167855396
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name1-[3-[1-(3,7-dimethyl-1H-indole-2-carbonyl)azepan-3-yl]azetidin-1-yl]-2-pyridin-3-ylethanone
SMILESCc1c(C(=O)N2CCCCC(C3CN(C(=O)Cc4cccnc4)C3)C2)[nH]c2c(C)cccc12
InChIInChI=1S/C27H32N4O2/c1-18-7-5-10-23-19(2)26(29-25(18)23)27(33)30-12-4-3-9-21(15-30)22-16-31(17-22)24(32)13-20-8-6-11-28-14-20/h5-8,10-11,14,21-22,29H,3-4,9,12-13,15-17H2,1-2H3
InChIKeyGYWKLIAJWWUOEF-UHFFFAOYSA-N
XLogP4.12
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[1-(4-cyclopentylbenzoyl)pyrrolidin-3-yl]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 166328161
1-[3-[1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 166328159
1-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-2-pyridin-3-ylethanone
CID 96582023
1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 95845191
1-(4-piperidin-4-ylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 155504559
1-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 95829700
1-[3-(methylaminomethyl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 62691421
3-methyl-N-[[1-(2-pyridin-3-ylacetyl)piperidin-3-yl]methyl]furan-2-carboxamide
CID 131948015
propan-2-yl 2,4-dimethyl-5-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043598
(3-ethyl-1H-indol-2-yl)-[3-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 50979872
1-(4-amino-3-methylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 79879332
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 112630744

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(3,7-dimethyl-1H-indole-2-carbonyl)azepan-3-yl]azetidin-1-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[3-[1-(3,7-dimethyl-1H-indole-2-carbonyl)azepan-3-yl]azetidin-1-yl]-2-pyridin-3-ylethanone (CID 167855396) is 1-[3-[1-(3,7-dimethyl-1H-indole-2-carbonyl)azepan-3-yl]azetidin-1-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[3-[1-(3,7-dimethyl-1H-indole-2-carbonyl)azepan-3-yl]azetidin-1-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[3-[1-(3,7-dimethyl-1H-indole-2-carbonyl)azepan-3-yl]azetidin-1-yl]-2-pyridin-3-ylethanone is Cc1c(C(=O)N2CCCCC(C3CN(C(=O)Cc4cccnc4)C3)C2)[nH]c2c(C)cccc12.
What is the InChIKey of 1-[3-[1-(3,7-dimethyl-1H-indole-2-carbonyl)azepan-3-yl]azetidin-1-yl]-2-pyridin-3-ylethanone?
The InChIKey is GYWKLIAJWWUOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-18-7-5-10-23-19(2)26(29-25(18)23)27(33)30-12-4-3-9-21(15-30)22-16-31(17-22)24(32)13-20-8-6-11-28-14-20/h5-8,10-11,14,21-22,29H,3-4,9,12-13,15-17H2,1-2H3.
What are the key properties of 1-[3-[1-(3,7-dimethyl-1H-indole-2-carbonyl)azepan-3-yl]azetidin-1-yl]-2-pyridin-3-ylethanone?
1-[3-[1-(3,7-dimethyl-1H-indole-2-carbonyl)azepan-3-yl]azetidin-1-yl]-2-pyridin-3-ylethanone has a molecular weight of 444.58 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(3,7-dimethyl-1H-indole-2-carbonyl)azepan-3-yl]azetidin-1-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 167855396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).