N-[3-tert-butyl-6-methoxy-5-[2-(methylamino)-2-oxoethyl]cyclohepta-2,4-dien-1-yl]-1-methyl-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-2-carboxamide

C32H39N5O5 — CID 143004284

IUPACN-[3-tert-butyl-6-methoxy-5-[2-(methylamino)-2-oxoethyl]cyclohepta-2,4-dien-1-yl]-1-methyl-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-2-carboxamide
SMILESCNC(=O)CC1=CC(C(C)(C)C)=CC(NC(=O)c2cc3cccc(Oc4ccnc(C(=O)NC)c4)c3n2C)CC1OC
InChIInChI=1S/C32H39N5O5/c1-32(2,3)21-13-20(15-28(38)33-4)27(41-7)17-22(16-21)36-31(40)25-14-19-9-8-10-26(29(19)37(25)6)42-23-11-12-35-24(18-23)30(39)34-5/h8-14,16,18,22,27H,15,17H2,1-7H3,(H,33,38)(H,34,39)(H,36,40)
InChIKeyAYOROKWZMWIOMG-UHFFFAOYSA-N
MW573.69 g/mol
LogP4.28
Rot. Bonds8

About N-[3-tert-butyl-6-methoxy-5-[2-(methylamino)-2-oxoethyl]cyclohepta-2,4-dien-1-yl]-1-methyl-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-2-carboxamide

N-[3-tert-butyl-6-methoxy-5-[2-(methylamino)-2-oxoethyl]cyclohepta-2,4-dien-1-yl]-1-methyl-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-2-carboxamide (PubChem CID 143004284) has the molecular formula C32H39N5O5 and a molecular weight of 573.69 g/mol. Its IUPAC name is N-[3-tert-butyl-6-methoxy-5-[2-(methylamino)-2-oxoethyl]cyclohepta-2,4-dien-1-yl]-1-methyl-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-tert-butyl-6-methoxy-5-[2-(methylamino)-2-oxoethyl]cyclohepta-2,4-dien-1-yl]-1-methyl-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-2-carboxamide
PubChem CID143004284
Molecular FormulaC32H39N5O5
Molecular Weight573.69 g/mol
Exact Mass573.30
IUPAC NameN-[3-tert-butyl-6-methoxy-5-[2-(methylamino)-2-oxoethyl]cyclohepta-2,4-dien-1-yl]-1-methyl-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-2-carboxamide
SMILESCNC(=O)CC1=CC(C(C)(C)C)=CC(NC(=O)c2cc3cccc(Oc4ccnc(C(=O)NC)c4)c3n2C)CC1OC
InChIInChI=1S/C32H39N5O5/c1-32(2,3)21-13-20(15-28(38)33-4)27(41-7)17-22(16-21)36-31(40)25-14-19-9-8-10-26(29(19)37(25)6)42-23-11-12-35-24(18-23)30(39)34-5/h8-14,16,18,22,27H,15,17H2,1-7H3,(H,33,38)(H,34,39)(H,36,40)
InChIKeyAYOROKWZMWIOMG-UHFFFAOYSA-N
XLogP4.28
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-6-methoxy-5-[2-(methylamino)-2-oxoethyl]cyclohepta-2,4-dien-1-yl]-1-methyl-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-2-carboxamide?
The IUPAC name of N-[3-tert-butyl-6-methoxy-5-[2-(methylamino)-2-oxoethyl]cyclohepta-2,4-dien-1-yl]-1-methyl-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-2-carboxamide (CID 143004284) is N-[3-tert-butyl-6-methoxy-5-[2-(methylamino)-2-oxoethyl]cyclohepta-2,4-dien-1-yl]-1-methyl-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-2-carboxamide.
What is the SMILES notation for N-[3-tert-butyl-6-methoxy-5-[2-(methylamino)-2-oxoethyl]cyclohepta-2,4-dien-1-yl]-1-methyl-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-2-carboxamide?
The canonical SMILES for N-[3-tert-butyl-6-methoxy-5-[2-(methylamino)-2-oxoethyl]cyclohepta-2,4-dien-1-yl]-1-methyl-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-2-carboxamide is CNC(=O)CC1=CC(C(C)(C)C)=CC(NC(=O)c2cc3cccc(Oc4ccnc(C(=O)NC)c4)c3n2C)CC1OC.
What is the InChIKey of N-[3-tert-butyl-6-methoxy-5-[2-(methylamino)-2-oxoethyl]cyclohepta-2,4-dien-1-yl]-1-methyl-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-2-carboxamide?
The InChIKey is AYOROKWZMWIOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O5/c1-32(2,3)21-13-20(15-28(38)33-4)27(41-7)17-22(16-21)36-31(40)25-14-19-9-8-10-26(29(19)37(25)6)42-23-11-12-35-24(18-23)30(39)34-5/h8-14,16,18,22,27H,15,17H2,1-7H3,(H,33,38)(H,34,39)(H,36,40).
What are the key properties of N-[3-tert-butyl-6-methoxy-5-[2-(methylamino)-2-oxoethyl]cyclohepta-2,4-dien-1-yl]-1-methyl-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-2-carboxamide?
N-[3-tert-butyl-6-methoxy-5-[2-(methylamino)-2-oxoethyl]cyclohepta-2,4-dien-1-yl]-1-methyl-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-2-carboxamide has a molecular weight of 573.69 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-6-methoxy-5-[2-(methylamino)-2-oxoethyl]cyclohepta-2,4-dien-1-yl]-1-methyl-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-2-carboxamide is sourced from PubChem (CID 143004284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).