[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone

C27H29N3O2 — CID 175645431

IUPAC[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone
SMILESCc1ccc2[nH]cc(-c3cccc4cc(C(=O)N5CCC(O)(CN(C)C)C5)ccc34)c2c1
InChIInChI=1S/C27H29N3O2/c1-18-7-10-25-23(13-18)24(15-28-25)22-6-4-5-19-14-20(8-9-21(19)22)26(31)30-12-11-27(32,17-30)16-29(2)3/h4-10,13-15,28,32H,11-12,16-17H2,1-3H3
InChIKeyWPZOLHFFMQPCTI-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.44
Rot. Bonds4

About [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone

[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone (PubChem CID 175645431) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone
PubChem CID175645431
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone
SMILESCc1ccc2[nH]cc(-c3cccc4cc(C(=O)N5CCC(O)(CN(C)C)C5)ccc34)c2c1
InChIInChI=1S/C27H29N3O2/c1-18-7-10-25-23(13-18)24(15-28-25)22-6-4-5-19-14-20(8-9-21(19)22)26(31)30-12-11-27(32,17-30)16-29(2)3/h4-10,13-15,28,32H,11-12,16-17H2,1-3H3
InChIKeyWPZOLHFFMQPCTI-UHFFFAOYSA-N
XLogP4.44
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone?
The IUPAC name of [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone (CID 175645431) is [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone.
What is the SMILES notation for [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone?
The canonical SMILES for [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone is Cc1ccc2[nH]cc(-c3cccc4cc(C(=O)N5CCC(O)(CN(C)C)C5)ccc34)c2c1.
What is the InChIKey of [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone?
The InChIKey is WPZOLHFFMQPCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-18-7-10-25-23(13-18)24(15-28-25)22-6-4-5-19-14-20(8-9-21(19)22)26(31)30-12-11-27(32,17-30)16-29(2)3/h4-10,13-15,28,32H,11-12,16-17H2,1-3H3.
What are the key properties of [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone?
[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone has a molecular weight of 427.55 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone is sourced from PubChem (CID 175645431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).