N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxamide

C28H36N4O7 — CID 71507429

IUPACN-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxamide
SMILESCOc1cc(C(C(=O)NC(C)(C)C)N(CC(=O)NCCO)C(=O)c2cc3ccccc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C28H36N4O7/c1-28(2,3)31-26(35)24(18-14-21(37-4)25(39-6)22(15-18)38-5)32(16-23(34)29-11-12-33)27(36)20-13-17-9-7-8-10-19(17)30-20/h7-10,13-15,24,30,33H,11-12,16H2,1-6H3,(H,29,34)(H,31,35)
InChIKeyNFGSCDKNPNBHNN-UHFFFAOYSA-N
MW540.62 g/mol
LogP2.40
Rot. Bonds11

About N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxamide

N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxamide (PubChem CID 71507429) has the molecular formula C28H36N4O7 and a molecular weight of 540.62 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxamide
PubChem CID71507429
Molecular FormulaC28H36N4O7
Molecular Weight540.62 g/mol
Exact Mass540.26
IUPAC NameN-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxamide
SMILESCOc1cc(C(C(=O)NC(C)(C)C)N(CC(=O)NCCO)C(=O)c2cc3ccccc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C28H36N4O7/c1-28(2,3)31-26(35)24(18-14-21(37-4)25(39-6)22(15-18)38-5)32(16-23(34)29-11-12-33)27(36)20-13-17-9-7-8-10-19(17)30-20/h7-10,13-15,24,30,33H,11-12,16H2,1-6H3,(H,29,34)(H,31,35)
InChIKeyNFGSCDKNPNBHNN-UHFFFAOYSA-N
XLogP2.40
TPSA142.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]pyrazine-2-carboxamide
CID 650692
N-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole-2-carboxamide
CID 9483409
N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-hydroxyethyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 5207214
N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-1H-indole-2-carboxamide
CID 60712381
N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(2-phenylethyl)pyrazine-2-carboxamide
CID 3185125
N-(2-methylpropyl)-N-propan-2-yl-1H-indole-2-carboxamide
CID 55026359
N-(3-hydroxypropyl)-N-propan-2-yl-1H-indole-2-carboxamide
CID 61040144
N-[(2-methoxyphenyl)methyl]-1H-indole-2-carboxamide
CID 9270219
N-[2-(tert-butylamino)-1-(1H-indol-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-ynamide
CID 102432913
N-benzyl-N-propan-2-yl-1H-indole-2-carboxamide
CID 113207051
N-(2-hydroxyethyl)-2-(2-methoxyphenyl)acetamide
CID 43388864
N-methyl-N-propan-2-yl-1H-indole-2-carboxamide
CID 43420535

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxamide (CID 71507429) is N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxamide is COc1cc(C(C(=O)NC(C)(C)C)N(CC(=O)NCCO)C(=O)c2cc3ccccc3[nH]2)cc(OC)c1OC.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxamide?
The InChIKey is NFGSCDKNPNBHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O7/c1-28(2,3)31-26(35)24(18-14-21(37-4)25(39-6)22(15-18)38-5)32(16-23(34)29-11-12-33)27(36)20-13-17-9-7-8-10-19(17)30-20/h7-10,13-15,24,30,33H,11-12,16H2,1-6H3,(H,29,34)(H,31,35).
What are the key properties of N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxamide?
N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxamide has a molecular weight of 540.62 g/mol, XLogP of 2.40, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71507429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).