tert-butyl N-[4-[[4-(phenylcarbamoylamino)indol-1-yl]methyl]-2-pyridinyl]carbamate

C26H27N5O3 — CID 58703446

IUPACtert-butyl N-[4-[[4-(phenylcarbamoylamino)indol-1-yl]methyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cn2ccc3c(NC(=O)Nc4ccccc4)cccc32)ccn1
InChIInChI=1S/C26H27N5O3/c1-26(2,3)34-25(33)30-23-16-18(12-14-27-23)17-31-15-13-20-21(10-7-11-22(20)31)29-24(32)28-19-8-5-4-6-9-19/h4-16H,17H2,1-3H3,(H,27,30,33)(H2,28,29,32)
InChIKeyGNHHAZQFCXQYAT-UHFFFAOYSA-N
MW457.53 g/mol
LogP6.08
Rot. Bonds5

About tert-butyl N-[4-[[4-(phenylcarbamoylamino)indol-1-yl]methyl]-2-pyridinyl]carbamate

tert-butyl N-[4-[[4-(phenylcarbamoylamino)indol-1-yl]methyl]-2-pyridinyl]carbamate (PubChem CID 58703446) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-(phenylcarbamoylamino)indol-1-yl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-(phenylcarbamoylamino)indol-1-yl]methyl]-2-pyridinyl]carbamate
PubChem CID58703446
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Nametert-butyl N-[4-[[4-(phenylcarbamoylamino)indol-1-yl]methyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cn2ccc3c(NC(=O)Nc4ccccc4)cccc32)ccn1
InChIInChI=1S/C26H27N5O3/c1-26(2,3)34-25(33)30-23-16-18(12-14-27-23)17-31-15-13-20-21(10-7-11-22(20)31)29-24(32)28-19-8-5-4-6-9-19/h4-16H,17H2,1-3H3,(H,27,30,33)(H2,28,29,32)
InChIKeyGNHHAZQFCXQYAT-UHFFFAOYSA-N
XLogP6.08
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-(9H-pyrido[3,4-b]indol-3-yl)carbamate
CID 355090
Acetamido deriv. 12
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3-(6-Aminopyridin-3-Yl)-N-Methyl-N-((1-Methyl-1h-Indol-2-Yl)Methyl)Acrylamide
CID 5287720
N-acetyl-N-(4-cyano-5H-pyrido[4,3-b]indol-3-yl)acetamide
CID 797821
N-(4,5-dimethylpyrido[4,3-b]indol-1-yl)-N',N'-diethylpropane-1,3-diamine
CID 183273
N-(4,5-dimethylpyrido[4,3-b]indol-1-yl)-N',N'-dimethylpropane-1,3-diamine
CID 183275
1-(1-Methylindol-5-yl)-3-quinolin-4-ylurea
CID 9839920
(E)-N-Methyl-N-(1-methyl-1H-indol-2-ylmethyl)-3-(2-oxo-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)acrylamide
CID 10342386
(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
CID 10455895
1-(2-Methylphenyl)-4-methylamino-6-methylpyrrolo[3,2-c]quinoline
CID 15749830
1-(1-Methylindol-4-yl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 46189876

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-(phenylcarbamoylamino)indol-1-yl]methyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-(phenylcarbamoylamino)indol-1-yl]methyl]-2-pyridinyl]carbamate (CID 58703446) is tert-butyl N-[4-[[4-(phenylcarbamoylamino)indol-1-yl]methyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-(phenylcarbamoylamino)indol-1-yl]methyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-(phenylcarbamoylamino)indol-1-yl]methyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(Cn2ccc3c(NC(=O)Nc4ccccc4)cccc32)ccn1.
What is the InChIKey of tert-butyl N-[4-[[4-(phenylcarbamoylamino)indol-1-yl]methyl]-2-pyridinyl]carbamate?
The InChIKey is GNHHAZQFCXQYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-26(2,3)34-25(33)30-23-16-18(12-14-27-23)17-31-15-13-20-21(10-7-11-22(20)31)29-24(32)28-19-8-5-4-6-9-19/h4-16H,17H2,1-3H3,(H,27,30,33)(H2,28,29,32).
What are the key properties of tert-butyl N-[4-[[4-(phenylcarbamoylamino)indol-1-yl]methyl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[[4-(phenylcarbamoylamino)indol-1-yl]methyl]-2-pyridinyl]carbamate has a molecular weight of 457.53 g/mol, XLogP of 6.08, 5 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-(phenylcarbamoylamino)indol-1-yl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 58703446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).