tert-butyl N-[[4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methyl]carbamate

C29H30ClFN4O4 — CID 118212633

IUPACtert-butyl N-[[4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methyl]carbamate
SMILESCOc1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C29H30ClFN4O4/c1-29(2,3)39-28(37)35-14-19-6-5-17(10-26(19)38-4)9-21-11-18(7-8-32-21)27(36)34-15-20-12-22-23(30)16-33-25(22)13-24(20)31/h5-8,10-13,16,33H,9,14-15H2,1-4H3,(H,34,36)(H,35,37)
InChIKeyHDZWQGAMESZHRJ-UHFFFAOYSA-N
MW553.03 g/mol
LogP5.91
Rot. Bonds8

About tert-butyl N-[[4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methyl]carbamate

tert-butyl N-[[4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methyl]carbamate (PubChem CID 118212633) has the molecular formula C29H30ClFN4O4 and a molecular weight of 553.03 g/mol. Its IUPAC name is tert-butyl N-[[4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methyl]carbamate
PubChem CID118212633
Molecular FormulaC29H30ClFN4O4
Molecular Weight553.03 g/mol
Exact Mass552.19
IUPAC Nametert-butyl N-[[4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methyl]carbamate
SMILESCOc1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C29H30ClFN4O4/c1-29(2,3)39-28(37)35-14-19-6-5-17(10-26(19)38-4)9-21-11-18(7-8-32-21)27(36)34-15-20-12-22-23(30)16-33-25(22)13-24(20)31/h5-8,10-13,16,33H,9,14-15H2,1-4H3,(H,34,36)(H,35,37)
InChIKeyHDZWQGAMESZHRJ-UHFFFAOYSA-N
XLogP5.91
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.03
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methyl]carbamate (CID 118212633) is tert-butyl N-[[4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methyl]carbamate is COc1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methyl]carbamate?
The InChIKey is HDZWQGAMESZHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O4/c1-29(2,3)39-28(37)35-14-19-6-5-17(10-26(19)38-4)9-21-11-18(7-8-32-21)27(36)34-15-20-12-22-23(30)16-33-25(22)13-24(20)31/h5-8,10-13,16,33H,9,14-15H2,1-4H3,(H,34,36)(H,35,37).
What are the key properties of tert-butyl N-[[4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methyl]carbamate?
tert-butyl N-[[4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methyl]carbamate has a molecular weight of 553.03 g/mol, XLogP of 5.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methyl]carbamate is sourced from PubChem (CID 118212633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).