tert-butyl-[2-[(3-carbamoyl-9-ethylpyrido[2,3-b]indol-2-yl)amino]ethyl]carbamic acid

C21H27N5O3 — CID 66676407

IUPACtert-butyl-[2-[(3-carbamoyl-9-ethylpyrido[2,3-b]indol-2-yl)amino]ethyl]carbamic acid
SMILESCCn1c2ccccc2c2cc(C(N)=O)c(NCCN(C(=O)O)C(C)(C)C)nc21
InChIInChI=1S/C21H27N5O3/c1-5-25-16-9-7-6-8-13(16)14-12-15(17(22)27)18(24-19(14)25)23-10-11-26(20(28)29)21(2,3)4/h6-9,12H,5,10-11H2,1-4H3,(H2,22,27)(H,23,24)(H,28,29)
InChIKeyMGYJXAZMUUVGLK-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.50
Rot. Bonds6

About tert-butyl-[2-[(3-carbamoyl-9-ethylpyrido[2,3-b]indol-2-yl)amino]ethyl]carbamic acid

tert-butyl-[2-[(3-carbamoyl-9-ethylpyrido[2,3-b]indol-2-yl)amino]ethyl]carbamic acid (PubChem CID 66676407) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl-[2-[(3-carbamoyl-9-ethylpyrido[2,3-b]indol-2-yl)amino]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[(3-carbamoyl-9-ethylpyrido[2,3-b]indol-2-yl)amino]ethyl]carbamic acid
PubChem CID66676407
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Nametert-butyl-[2-[(3-carbamoyl-9-ethylpyrido[2,3-b]indol-2-yl)amino]ethyl]carbamic acid
SMILESCCn1c2ccccc2c2cc(C(N)=O)c(NCCN(C(=O)O)C(C)(C)C)nc21
InChIInChI=1S/C21H27N5O3/c1-5-25-16-9-7-6-8-13(16)14-12-15(17(22)27)18(24-19(14)25)23-10-11-26(20(28)29)21(2,3)4/h6-9,12H,5,10-11H2,1-4H3,(H2,22,27)(H,23,24)(H,28,29)
InChIKeyMGYJXAZMUUVGLK-UHFFFAOYSA-N
XLogP3.50
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(dimethylamino)ethylamino]-9-ethylpyrido[2,3-b]indole-3-carboxamide
CID 143530183
2-(2-amino-3-carbamoylpyrido[2,3-b]indol-9-yl)ethyl-tert-butylcarbamic acid
CID 66676514
9-(2-aminoethyl)-2-(ethylamino)pyrido[2,3-b]indole-3-carboxamide
CID 71173807
1-(2-amino-3-carbamoylpyrido[2,3-b]indol-9-yl)propan-2-yl-tert-butylcarbamic acid
CID 66676403
9-(2-aminoprop-2-enyl)-2-(benzylamino)pyrido[2,3-b]indole-3-carboxamide
CID 89341066
diethyl 9-ethylpyrido[2,3-b]indole-2,3-dicarboxylate
CID 15309070
2-amino-9-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)pyrido[2,3-b]indole-3-carboxamide
CID 24900804
9-ethylcarbazole-3-carboxylic acid
CID 4912869
2-amino-9-(2-amino-2-iminoethyl)pyrido[2,3-b]indole-3-carboxamide;2-amino-9-(2-hydroxy-2-methylpropyl)pyrido[2,3-b]indole-3-carboxamide;2-amino-9-(2-methylpropyl)pyrido[2,3-b]indole-3-carboxamide;9-[(2S)-2-aminopropyl]-2-(methylamino)pyrido[2,3-b]indole-3-carboxamide
CID 159041018
tert-butyl N-[2-(2-amino-3-carbamoylpyrido[2,3-b]indol-9-yl)-2-oxoethyl]carbamate
CID 24900747
2-amino-9-(2-piperidin-1-ylethyl)pyrido[2,3-b]indole-3-carboxamide
CID 143530155
2-(1,3-benzothiazol-2-ylamino)ethyl-tert-butylcarbamic acid
CID 87530986

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(3-carbamoyl-9-ethylpyrido[2,3-b]indol-2-yl)amino]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[(3-carbamoyl-9-ethylpyrido[2,3-b]indol-2-yl)amino]ethyl]carbamic acid (CID 66676407) is tert-butyl-[2-[(3-carbamoyl-9-ethylpyrido[2,3-b]indol-2-yl)amino]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[(3-carbamoyl-9-ethylpyrido[2,3-b]indol-2-yl)amino]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[(3-carbamoyl-9-ethylpyrido[2,3-b]indol-2-yl)amino]ethyl]carbamic acid is CCn1c2ccccc2c2cc(C(N)=O)c(NCCN(C(=O)O)C(C)(C)C)nc21.
What is the InChIKey of tert-butyl-[2-[(3-carbamoyl-9-ethylpyrido[2,3-b]indol-2-yl)amino]ethyl]carbamic acid?
The InChIKey is MGYJXAZMUUVGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-5-25-16-9-7-6-8-13(16)14-12-15(17(22)27)18(24-19(14)25)23-10-11-26(20(28)29)21(2,3)4/h6-9,12H,5,10-11H2,1-4H3,(H2,22,27)(H,23,24)(H,28,29).
What are the key properties of tert-butyl-[2-[(3-carbamoyl-9-ethylpyrido[2,3-b]indol-2-yl)amino]ethyl]carbamic acid?
tert-butyl-[2-[(3-carbamoyl-9-ethylpyrido[2,3-b]indol-2-yl)amino]ethyl]carbamic acid has a molecular weight of 397.48 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(3-carbamoyl-9-ethylpyrido[2,3-b]indol-2-yl)amino]ethyl]carbamic acid is sourced from PubChem (CID 66676407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).