tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate

C29H34N4O3 — CID 59765088

IUPACtert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCn1cc(-c2cccc(OCc3ccccc3)c2)c2c(N)nccc21
InChIInChI=1S/C29H34N4O3/c1-29(2,3)36-28(34)32-15-7-8-17-33-19-24(26-25(33)14-16-31-27(26)30)22-12-9-13-23(18-22)35-20-21-10-5-4-6-11-21/h4-6,9-14,16,18-19H,7-8,15,17,20H2,1-3H3,(H2,30,31)(H,32,34)
InChIKeyWLNXMWHKQREMAI-UHFFFAOYSA-N
MW486.62 g/mol
LogP6.17
Rot. Bonds9

About tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate

tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate (PubChem CID 59765088) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate
PubChem CID59765088
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Nametert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCn1cc(-c2cccc(OCc3ccccc3)c2)c2c(N)nccc21
InChIInChI=1S/C29H34N4O3/c1-29(2,3)36-28(34)32-15-7-8-17-33-19-24(26-25(33)14-16-31-27(26)30)22-12-9-13-23(18-22)35-20-21-10-5-4-6-11-21/h4-6,9-14,16,18-19H,7-8,15,17,20H2,1-3H3,(H2,30,31)(H,32,34)
InChIKeyWLNXMWHKQREMAI-UHFFFAOYSA-N
XLogP6.17
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate (CID 59765088) is tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate is CC(C)(C)OC(=O)NCCCCn1cc(-c2cccc(OCc3ccccc3)c2)c2c(N)nccc21.
What is the InChIKey of tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate?
The InChIKey is WLNXMWHKQREMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-29(2,3)36-28(34)32-15-7-8-17-33-19-24(26-25(33)14-16-31-27(26)30)22-12-9-13-23(18-22)35-20-21-10-5-4-6-11-21/h4-6,9-14,16,18-19H,7-8,15,17,20H2,1-3H3,(H2,30,31)(H,32,34).
What are the key properties of tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate?
tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate has a molecular weight of 486.62 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate is sourced from PubChem (CID 59765088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).