(2'S,3S)-1-[(4-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-oxolane]-2'-carboxamide

C27H29N3O3 — CID 97440071

IUPAC(2'S,3S)-1-[(4-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-oxolane]-2'-carboxamide
SMILESCOc1ccc(CN2C[C@@]3(CO[C@H](C(=O)N(C)Cc4ccccn4)C3)c3ccccc32)cc1
InChIInChI=1S/C27H29N3O3/c1-29(17-21-7-5-6-14-28-21)26(31)25-15-27(19-33-25)18-30(24-9-4-3-8-23(24)27)16-20-10-12-22(32-2)13-11-20/h3-14,25H,15-19H2,1-2H3/t25-,27-/m0/s1
InChIKeyTTZUQLBEECLONC-BDYUSTAISA-N
MW443.55 g/mol
LogP3.80
Rot. Bonds6

About (2'S,3S)-1-[(4-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-oxolane]-2'-carboxamide

(2'S,3S)-1-[(4-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-oxolane]-2'-carboxamide (PubChem CID 97440071) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is (2'S,3S)-1-[(4-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-oxolane]-2'-carboxamide.

Molecular Properties

Compound Name(2'S,3S)-1-[(4-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-oxolane]-2'-carboxamide
PubChem CID97440071
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name(2'S,3S)-1-[(4-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-oxolane]-2'-carboxamide
SMILESCOc1ccc(CN2C[C@@]3(CO[C@H](C(=O)N(C)Cc4ccccn4)C3)c3ccccc32)cc1
InChIInChI=1S/C27H29N3O3/c1-29(17-21-7-5-6-14-28-21)26(31)25-15-27(19-33-25)18-30(24-9-4-3-8-23(24)27)16-20-10-12-22(32-2)13-11-20/h3-14,25H,15-19H2,1-2H3/t25-,27-/m0/s1
InChIKeyTTZUQLBEECLONC-BDYUSTAISA-N
XLogP3.80
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2'S,3S)-1-[(4-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-oxolane]-2'-carboxamide?
The IUPAC name of (2'S,3S)-1-[(4-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-oxolane]-2'-carboxamide (CID 97440071) is (2'S,3S)-1-[(4-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-oxolane]-2'-carboxamide.
What is the SMILES notation for (2'S,3S)-1-[(4-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-oxolane]-2'-carboxamide?
The canonical SMILES for (2'S,3S)-1-[(4-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-oxolane]-2'-carboxamide is COc1ccc(CN2C[C@@]3(CO[C@H](C(=O)N(C)Cc4ccccn4)C3)c3ccccc32)cc1.
What is the InChIKey of (2'S,3S)-1-[(4-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-oxolane]-2'-carboxamide?
The InChIKey is TTZUQLBEECLONC-BDYUSTAISA-N. The full InChI is InChI=1S/C27H29N3O3/c1-29(17-21-7-5-6-14-28-21)26(31)25-15-27(19-33-25)18-30(24-9-4-3-8-23(24)27)16-20-10-12-22(32-2)13-11-20/h3-14,25H,15-19H2,1-2H3/t25-,27-/m0/s1.
What are the key properties of (2'S,3S)-1-[(4-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-oxolane]-2'-carboxamide?
(2'S,3S)-1-[(4-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-oxolane]-2'-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S)-1-[(4-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-oxolane]-2'-carboxamide is sourced from PubChem (CID 97440071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).