1-methyl-5-(4-pentanoyl-1,4-diazepane-1-carbonyl)-3H-indol-2-one

C20H27N3O3 — CID 110806698

IUPAC1-methyl-5-(4-pentanoyl-1,4-diazepane-1-carbonyl)-3H-indol-2-one
SMILESCCCCC(=O)N1CCCN(C(=O)c2ccc3c(c2)CC(=O)N3C)CC1
InChIInChI=1S/C20H27N3O3/c1-3-4-6-18(24)22-9-5-10-23(12-11-22)20(26)15-7-8-17-16(13-15)14-19(25)21(17)2/h7-8,13H,3-6,9-12,14H2,1-2H3
InChIKeyMVPPYUJIDHEDPN-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.07
Rot. Bonds4

About 1-methyl-5-(4-pentanoyl-1,4-diazepane-1-carbonyl)-3H-indol-2-one

1-methyl-5-(4-pentanoyl-1,4-diazepane-1-carbonyl)-3H-indol-2-one (PubChem CID 110806698) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-methyl-5-(4-pentanoyl-1,4-diazepane-1-carbonyl)-3H-indol-2-one.

Molecular Properties

Compound Name1-methyl-5-(4-pentanoyl-1,4-diazepane-1-carbonyl)-3H-indol-2-one
PubChem CID110806698
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-methyl-5-(4-pentanoyl-1,4-diazepane-1-carbonyl)-3H-indol-2-one
SMILESCCCCC(=O)N1CCCN(C(=O)c2ccc3c(c2)CC(=O)N3C)CC1
InChIInChI=1S/C20H27N3O3/c1-3-4-6-18(24)22-9-5-10-23(12-11-22)20(26)15-7-8-17-16(13-15)14-19(25)21(17)2/h7-8,13H,3-6,9-12,14H2,1-2H3
InChIKeyMVPPYUJIDHEDPN-UHFFFAOYSA-N
XLogP2.07
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-methyl-2-oxo-3H-indole-5-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813511
1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110806760
5-(azepane-1-carbonyl)-1-propyl-3H-indol-2-one
CID 53014656
1-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)-3H-indol-2-one
CID 110804490
5-(4-hydroxypiperidine-1-carbonyl)-1-methyl-3H-indol-2-one
CID 96669462
3-methyl-6-(4-pentanoyl-1,4-diazepane-1-carbonyl)-1,3-benzoxazol-2-one
CID 110806757
1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 108547664
5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-methyl-3H-indol-2-one
CID 53160576
7-(4-butanoyl-1,4-diazepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 110806052
1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]pentan-1-one
CID 110800633
1-methyl-6-(piperidine-1-carbonyl)-3,4-dihydroquinolin-2-one
CID 52986183
1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110806705

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(4-pentanoyl-1,4-diazepane-1-carbonyl)-3H-indol-2-one?
The IUPAC name of 1-methyl-5-(4-pentanoyl-1,4-diazepane-1-carbonyl)-3H-indol-2-one (CID 110806698) is 1-methyl-5-(4-pentanoyl-1,4-diazepane-1-carbonyl)-3H-indol-2-one.
What is the SMILES notation for 1-methyl-5-(4-pentanoyl-1,4-diazepane-1-carbonyl)-3H-indol-2-one?
The canonical SMILES for 1-methyl-5-(4-pentanoyl-1,4-diazepane-1-carbonyl)-3H-indol-2-one is CCCCC(=O)N1CCCN(C(=O)c2ccc3c(c2)CC(=O)N3C)CC1.
What is the InChIKey of 1-methyl-5-(4-pentanoyl-1,4-diazepane-1-carbonyl)-3H-indol-2-one?
The InChIKey is MVPPYUJIDHEDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-3-4-6-18(24)22-9-5-10-23(12-11-22)20(26)15-7-8-17-16(13-15)14-19(25)21(17)2/h7-8,13H,3-6,9-12,14H2,1-2H3.
What are the key properties of 1-methyl-5-(4-pentanoyl-1,4-diazepane-1-carbonyl)-3H-indol-2-one?
1-methyl-5-(4-pentanoyl-1,4-diazepane-1-carbonyl)-3H-indol-2-one has a molecular weight of 357.45 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4-pentanoyl-1,4-diazepane-1-carbonyl)-3H-indol-2-one is sourced from PubChem (CID 110806698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).