[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methyl-9H-pyrido[3,4-b]indol-1-yl)methanone

C18H18N2O3 — CID 10638692

IUPAC[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methyl-9H-pyrido[3,4-b]indol-1-yl)methanone
SMILESCc1cnc(C(=O)[C@@H]2COC(C)(C)O2)c2[nH]c3ccccc3c12
InChIInChI=1S/C18H18N2O3/c1-10-8-19-16(17(21)13-9-22-18(2,3)23-13)15-14(10)11-6-4-5-7-12(11)20-15/h4-8,13,20H,9H2,1-3H3/t13-/m0/s1
InChIKeyDHSRYPVUNOFIRM-ZDUSSCGKSA-N
MW310.35 g/mol
LogP3.36
Rot. Bonds2

About [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methyl-9H-pyrido[3,4-b]indol-1-yl)methanone

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methyl-9H-pyrido[3,4-b]indol-1-yl)methanone (PubChem CID 10638692) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methyl-9H-pyrido[3,4-b]indol-1-yl)methanone.

Molecular Properties

Compound Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methyl-9H-pyrido[3,4-b]indol-1-yl)methanone
PubChem CID10638692
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methyl-9H-pyrido[3,4-b]indol-1-yl)methanone
SMILESCc1cnc(C(=O)[C@@H]2COC(C)(C)O2)c2[nH]c3ccccc3c12
InChIInChI=1S/C18H18N2O3/c1-10-8-19-16(17(21)13-9-22-18(2,3)23-13)15-14(10)11-6-4-5-7-12(11)20-15/h4-8,13,20H,9H2,1-3H3/t13-/m0/s1
InChIKeyDHSRYPVUNOFIRM-ZDUSSCGKSA-N
XLogP3.36
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methyl-9H-pyrido[3,4-b]indol-1-yl)methanone?
The IUPAC name of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methyl-9H-pyrido[3,4-b]indol-1-yl)methanone (CID 10638692) is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methyl-9H-pyrido[3,4-b]indol-1-yl)methanone.
What is the SMILES notation for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methyl-9H-pyrido[3,4-b]indol-1-yl)methanone?
The canonical SMILES for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methyl-9H-pyrido[3,4-b]indol-1-yl)methanone is Cc1cnc(C(=O)[C@@H]2COC(C)(C)O2)c2[nH]c3ccccc3c12.
What is the InChIKey of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methyl-9H-pyrido[3,4-b]indol-1-yl)methanone?
The InChIKey is DHSRYPVUNOFIRM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-10-8-19-16(17(21)13-9-22-18(2,3)23-13)15-14(10)11-6-4-5-7-12(11)20-15/h4-8,13,20H,9H2,1-3H3/t13-/m0/s1.
What are the key properties of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methyl-9H-pyrido[3,4-b]indol-1-yl)methanone?
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methyl-9H-pyrido[3,4-b]indol-1-yl)methanone has a molecular weight of 310.35 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methyl-9H-pyrido[3,4-b]indol-1-yl)methanone is sourced from PubChem (CID 10638692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).