[4-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone

C24H27N5O3 — CID 75950248

IUPAC[4-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone
SMILESO=C(c1cc2ccccc2[nH]1)N1CCCN(C2CC(c3ccc4c(c3)OCO4)NN2)CC1
InChIInChI=1S/C24H27N5O3/c30-24(20-12-16-4-1-2-5-18(16)25-20)29-9-3-8-28(10-11-29)23-14-19(26-27-23)17-6-7-21-22(13-17)32-15-31-21/h1-2,4-7,12-13,19,23,25-27H,3,8-11,14-15H2
InChIKeyWYCZXYXERYJIET-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.61
Rot. Bonds3

About [4-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone

[4-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone (PubChem CID 75950248) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is [4-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[4-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone
PubChem CID75950248
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name[4-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone
SMILESO=C(c1cc2ccccc2[nH]1)N1CCCN(C2CC(c3ccc4c(c3)OCO4)NN2)CC1
InChIInChI=1S/C24H27N5O3/c30-24(20-12-16-4-1-2-5-18(16)25-20)29-9-3-8-28(10-11-29)23-14-19(26-27-23)17-6-7-21-22(13-17)32-15-31-21/h1-2,4-7,12-13,19,23,25-27H,3,8-11,14-15H2
InChIKeyWYCZXYXERYJIET-UHFFFAOYSA-N
XLogP2.61
TPSA81.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzodioxol-5-yl-[4-(5-phenylpyrazolidin-3-yl)piperazin-1-yl]methanone
CID 75950258
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]propanamide
CID 92879859
1H-indol-2-yl(morpholin-4-yl)methanone
CID 825286
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone
CID 41141951
[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-[4-(1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 51896857
4-(1H-indole-2-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
CID 34224299
N-[1-(5-phenylpyrazolidin-3-yl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 134098863
1H-indol-2-yl-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 134120748
3H-1,3-benzoxazol-2-one;1H-indol-2-yl(piperidin-1-yl)methanone
CID 68509499
[2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(5-phenylpyrazolidine-3-carbonyl)piperazin-1-yl]methanone
CID 75355053
1,3-benzodioxol-5-yl-[(2R,3S)-4-(1H-indole-2-carbonyl)-2,3-dimethylpiperazin-1-yl]methanone;formic acid
CID 171338931
1-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-5-piperidin-1-ylpentane-1,5-dione
CID 29140624

Frequently Asked Questions

What is the IUPAC name of [4-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone?
The IUPAC name of [4-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone (CID 75950248) is [4-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone.
What is the SMILES notation for [4-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone?
The canonical SMILES for [4-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone is O=C(c1cc2ccccc2[nH]1)N1CCCN(C2CC(c3ccc4c(c3)OCO4)NN2)CC1.
What is the InChIKey of [4-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone?
The InChIKey is WYCZXYXERYJIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c30-24(20-12-16-4-1-2-5-18(16)25-20)29-9-3-8-28(10-11-29)23-14-19(26-27-23)17-6-7-21-22(13-17)32-15-31-21/h1-2,4-7,12-13,19,23,25-27H,3,8-11,14-15H2.
What are the key properties of [4-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone?
[4-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone has a molecular weight of 433.51 g/mol, XLogP of 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone is sourced from PubChem (CID 75950248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).